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

C121H138F6N6O8 — CID 160965104

IUPAC2-[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
SMILESCc1cc(CN(CCCNCc2ccc(-c3ccccc3)cc2)Cc2ccc(OC=O)cc2)cc(C(F)(F)F)c1.Cc1cc(CN(CCCNCc2ccc(C(C)(C)C)cc2)Cc2cccc(CC(=O)O)c2)cc(C(F)(F)F)c1.Cc1ccc(CCCCCN(Cc2ccc(C(=O)O)cc2)Cc2cccc(C)c2)cc1.Cc1ccc(CN(CCCCCc2ccccc2)Cc2cccc(C)c2)cc1.O=C=O
InChIInChI=1S/C33H33F3N2O2.C32H39F3N2O2.C28H33NO2.C27H33N.CO2/c1-25-18-28(20-31(19-25)33(34,35)36)23-38(22-27-10-14-32(15-11-27)40-24-39)17-5-16-37-21-26-8-12-30(13-9-26)29-6-3-2-4-7-29;1-23-15-27(18-29(16-23)32(33,34)35)22-37(21-26-8-5-7-25(17-26)19-30(38)39)14-6-13-36-20-24-9-11-28(12-10-24)31(2,3)4;1-22-10-12-24(13-11-22)8-4-3-5-18-29(21-26-9-6-7-23(2)19-26)20-25-14-16-27(17-15-25)28(30)31;1-23-15-17-26(18-16-23)21-28(22-27-14-9-10-24(2)20-27)19-8-4-7-13-25-11-5-3-6-12-25;2-1-3/h2-4,6-15,18-20,24,37H,5,16-17,21-23H2,1H3;5,7-12,15-18,36H,6,13-14,19-22H2,1-4H3,(H,38,39);6-7,9-17,19H,3-5,8,18,20-21H2,1-2H3,(H,30,31);3,5-6,9-12,14-18,20H,4,7-8,13,19,21-22H2,1-2H3;
InChIKeySXNCZEFDYDZEJC-UHFFFAOYSA-N
MW1918.46 g/mol
LogP27.07
Rot. Bonds46

About 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

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 (PubChem CID 160965104) has the molecular formula C121H138F6N6O8 and a molecular weight of 1918.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID160965104
Molecular FormulaC121H138F6N6O8
Molecular Weight1918.46 g/mol
Exact Mass1917.05
IUPAC Name2-[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
SMILESCc1cc(CN(CCCNCc2ccc(-c3ccccc3)cc2)Cc2ccc(OC=O)cc2)cc(C(F)(F)F)c1.Cc1cc(CN(CCCNCc2ccc(C(C)(C)C)cc2)Cc2cccc(CC(=O)O)c2)cc(C(F)(F)F)c1.Cc1ccc(CCCCCN(Cc2ccc(C(=O)O)cc2)Cc2cccc(C)c2)cc1.Cc1ccc(CN(CCCCCc2ccccc2)Cc2cccc(C)c2)cc1.O=C=O
InChIInChI=1S/C33H33F3N2O2.C32H39F3N2O2.C28H33NO2.C27H33N.CO2/c1-25-18-28(20-31(19-25)33(34,35)36)23-38(22-27-10-14-32(15-11-27)40-24-39)17-5-16-37-21-26-8-12-30(13-9-26)29-6-3-2-4-7-29;1-23-15-27(18-29(16-23)32(33,34)35)22-37(21-26-8-5-7-25(17-26)19-30(38)39)14-6-13-36-20-24-9-11-28(12-10-24)31(2,3)4;1-22-10-12-24(13-11-22)8-4-3-5-18-29(21-26-9-6-7-23(2)19-26)20-25-14-16-27(17-15-25)28(30)31;1-23-15-17-26(18-16-23)21-28(22-27-14-9-10-24(2)20-27)19-8-4-7-13-25-11-5-3-6-12-25;2-1-3/h2-4,6-15,18-20,24,37H,5,16-17,21-23H2,1H3;5,7-12,15-18,36H,6,13-14,19-22H2,1-4H3,(H,38,39);6-7,9-17,19H,3-5,8,18,20-21H2,1-2H3,(H,30,31);3,5-6,9-12,14-18,20H,4,7-8,13,19,21-22H2,1-2H3;
InChIKeySXNCZEFDYDZEJC-UHFFFAOYSA-N
XLogP27.07
TPSA172.06 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds46
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001918.46
LogP ≤ 527.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-[4-[[3-[(4-methylphenyl)methylamino]propyl-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]amino]methyl]phenyl]propanoic acid
CID 122495880
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
2-[3-[2-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]-7-phenylheptyl]phenyl]acetic acid
CID 158488483
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
3-(3-methylphenyl)-N-[[4-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 144539851
4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 10304649
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
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
[2-[methyl(6-phenylhexylcarbamoyl)amino]-4-[4-(trifluoromethyl)phenyl]phenyl] formate
CID 144959452

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(CN(CCCNCc2ccc(-c3ccccc3)cc2)Cc2ccc(OC=O)cc2)cc(C(F)(F)F)c1.Cc1cc(CN(CCCNCc2ccc(C(C)(C)C)cc2)Cc2cccc(CC(=O)O)c2)cc(C(F)(F)F)c1.Cc1ccc(CCCCCN(Cc2ccc(C(=O)O)cc2)Cc2cccc(C)c2)cc1.Cc1ccc(CN(CCCCCc2ccccc2)Cc2cccc(C)c2)cc1.O=C=O.
What is the InChIKey of 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?
The InChIKey is SXNCZEFDYDZEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33F3N2O2.C32H39F3N2O2.C28H33NO2.C27H33N.CO2/c1-25-18-28(20-31(19-25)33(34,35)36)23-38(22-27-10-14-32(15-11-27)40-24-39)17-5-16-37-21-26-8-12-30(13-9-26)29-6-3-2-4-7-29;1-23-15-27(18-29(16-23)32(33,34)35)22-37(21-26-8-5-7-25(17-26)19-30(38)39)14-6-13-36-20-24-9-11-28(12-10-24)31(2,3)4;1-22-10-12-24(13-11-22)8-4-3-5-18-29(21-26-9-6-7-23(2)19-26)20-25-14-16-27(17-15-25)28(30)31;1-23-15-17-26(18-16-23)21-28(22-27-14-9-10-24(2)20-27)19-8-4-7-13-25-11-5-3-6-12-25;2-1-3/h2-4,6-15,18-20,24,37H,5,16-17,21-23H2,1H3;5,7-12,15-18,36H,6,13-14,19-22H2,1-4H3,(H,38,39);6-7,9-17,19H,3-5,8,18,20-21H2,1-2H3,(H,30,31);3,5-6,9-12,14-18,20H,4,7-8,13,19,21-22H2,1-2H3;.
What are the key properties of 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?
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 has a molecular weight of 1918.46 g/mol, XLogP of 27.07, 46 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160965104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).