2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid

C116H132F12N8O8S — CID 157304398

IUPAC2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid
SMILESCc1cc(CN(CCCNCc2ccc(C(C)C)cc2)Cc2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1.Cc1ccc(CN(CCCNCc2ccc(C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2cc(C)cc(C(F)(F)F)c2)c2ccc(SCOC=O)cc2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/2C30H35F3N2O2.C28H31F3N2O2S.C28H31F3N2O2/c1-21(2)26-9-5-23(6-10-26)18-34-13-4-14-35(19-24-7-11-27(12-8-24)29(36)37)20-25-15-22(3)16-28(17-25)30(31,32)33;1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33;1-21-4-6-23(7-5-21)17-32-12-3-13-33(26-8-10-27(11-9-26)36-20-35-19-34)18-24-14-22(2)15-25(16-24)28(29,30)31;1-20-4-6-23(7-5-20)18-33(19-24-14-21(2)15-26(16-24)28(29,30)31)13-3-12-32-17-22-8-10-25(11-9-22)27(34)35/h5-12,15-17,21,34H,4,13-14,18-20H2,1-3H3,(H,36,37);5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37);4-11,14-16,19,32H,3,12-13,17-18,20H2,1-2H3;4-11,14-16,32H,3,12-13,17-19H2,1-2H3,(H,34,35)
InChIKeyBCGZRVVBXIAQBM-UHFFFAOYSA-N
MW2026.42 g/mol
LogP26.64
Rot. Bonds48

About 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid

2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid (PubChem CID 157304398) has the molecular formula C116H132F12N8O8S and a molecular weight of 2026.42 g/mol. Its IUPAC name is 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid
PubChem CID157304398
Molecular FormulaC116H132F12N8O8S
Molecular Weight2026.42 g/mol
Exact Mass2024.97
IUPAC Name2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid
SMILESCc1cc(CN(CCCNCc2ccc(C(C)C)cc2)Cc2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1.Cc1ccc(CN(CCCNCc2ccc(C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2cc(C)cc(C(F)(F)F)c2)c2ccc(SCOC=O)cc2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/2C30H35F3N2O2.C28H31F3N2O2S.C28H31F3N2O2/c1-21(2)26-9-5-23(6-10-26)18-34-13-4-14-35(19-24-7-11-27(12-8-24)29(36)37)20-25-15-22(3)16-28(17-25)30(31,32)33;1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33;1-21-4-6-23(7-5-21)17-32-12-3-13-33(26-8-10-27(11-9-26)36-20-35-19-34)18-24-14-22(2)15-25(16-24)28(29,30)31;1-20-4-6-23(7-5-20)18-33(19-24-14-21(2)15-26(16-24)28(29,30)31)13-3-12-32-17-22-8-10-25(11-9-22)27(34)35/h5-12,15-17,21,34H,4,13-14,18-20H2,1-3H3,(H,36,37);5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37);4-11,14-16,19,32H,3,12-13,17-18,20H2,1-2H3;4-11,14-16,32H,3,12-13,17-19H2,1-2H3,(H,34,35)
InChIKeyBCGZRVVBXIAQBM-UHFFFAOYSA-N
XLogP26.64
TPSA199.28 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds48
Heavy Atoms145
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002026.42
LogP ≤ 526.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N,N'-bis[(4-methylphenyl)methyl]-N'-[(2-methyl-1,3-thiazol-4-yl)methyl]propane-1,3-diamine;2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;[4-[[(4-methylsulfanylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl] formate
CID 158822250
2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
CID 122495880
4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid
CID 122495881
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
CID 122496223
2-[3-[[3-[(4-tert-butylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]acetic acid;carbon dioxide;N-[(3-methylphenyl)methyl]-N-[(4-methylphenyl)methyl]-5-phenylpentan-1-amine;4-[[(3-methylphenyl)methyl-[5-(4-methylphenyl)pentyl]amino]methyl]benzoic acid;[4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-phenylphenyl)methylamino]propyl]amino]methyl]phenyl] formate
CID 160965104
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
3-[(4-methylphenyl)methylamino]-N-(4-propan-2-ylphenyl)propanamide
CID 109019987
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
CID 17207100
4-[2-[[4-methyl-2-(2-methyl-5-propan-2-ylphenyl)phenyl]methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]oxybutanoic acid
CID 70641989

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The IUPAC name of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid (CID 157304398) is 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid is Cc1cc(CN(CCCNCc2ccc(C(C)C)cc2)Cc2ccc(C(=O)O)cc2)cc(C(F)(F)F)c1.Cc1ccc(CN(CCCNCc2ccc(C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.Cc1ccc(CNCCCN(Cc2cc(C)cc(C(F)(F)F)c2)c2ccc(SCOC=O)cc2)cc1.Cc1ccc(CNCCCN(Cc2ccc(C(C)C(=O)O)cc2)Cc2cc(C)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
The InChIKey is BCGZRVVBXIAQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C30H35F3N2O2.C28H31F3N2O2S.C28H31F3N2O2/c1-21(2)26-9-5-23(6-10-26)18-34-13-4-14-35(19-24-7-11-27(12-8-24)29(36)37)20-25-15-22(3)16-28(17-25)30(31,32)33;1-21-5-7-24(8-6-21)18-34-13-4-14-35(19-25-9-11-27(12-10-25)23(3)29(36)37)20-26-15-22(2)16-28(17-26)30(31,32)33;1-21-4-6-23(7-5-21)17-32-12-3-13-33(26-8-10-27(11-9-26)36-20-35-19-34)18-24-14-22(2)15-25(16-24)28(29,30)31;1-20-4-6-23(7-5-20)18-33(19-24-14-21(2)15-26(16-24)28(29,30)31)13-3-12-32-17-22-8-10-25(11-9-22)27(34)35/h5-12,15-17,21,34H,4,13-14,18-20H2,1-3H3,(H,36,37);5-12,15-17,23,34H,4,13-14,18-20H2,1-3H3,(H,36,37);4-11,14-16,19,32H,3,12-13,17-18,20H2,1-2H3;4-11,14-16,32H,3,12-13,17-19H2,1-2H3,(H,34,35).
What are the key properties of 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid?
2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid has a molecular weight of 2026.42 g/mol, XLogP of 26.64, 48 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid;[4-[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfanylmethyl formate;4-[[3-[(4-methylphenyl)methyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]propylamino]methyl]benzoic acid;4-[[[3-methyl-5-(trifluoromethyl)phenyl]methyl-[3-[(4-propan-2-ylphenyl)methylamino]propyl]amino]methyl]benzoic acid is sourced from PubChem (CID 157304398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).