4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid

C27H26F6N2O2 — CID 122496223

IUPAC4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
SMILESCc1ccc(CNCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H26F6N2O2/c1-18-2-4-19(5-3-18)15-34-10-11-35(16-20-6-8-22(9-7-20)25(36)37)17-21-12-23(26(28,29)30)14-24(13-21)27(31,32)33/h2-9,12-14,34H,10-11,15-17H2,1H3,(H,36,37)
InChIKeyPQVLGCRKAIPBLS-UHFFFAOYSA-N
MW524.51 g/mol
LogP6.52
Rot. Bonds10

About 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid

4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid (PubChem CID 122496223) has the molecular formula C27H26F6N2O2 and a molecular weight of 524.51 g/mol. Its IUPAC name is 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
PubChem CID122496223
Molecular FormulaC27H26F6N2O2
Molecular Weight524.51 g/mol
Exact Mass524.19
IUPAC Name4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid
SMILESCc1ccc(CNCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C27H26F6N2O2/c1-18-2-4-19(5-3-18)15-34-10-11-35(16-20-6-8-22(9-7-20)25(36)37)17-21-12-23(26(28,29)30)14-24(13-21)27(31,32)33/h2-9,12-14,34H,10-11,15-17H2,1H3,(H,36,37)
InChIKeyPQVLGCRKAIPBLS-UHFFFAOYSA-N
XLogP6.52
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
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-[[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
3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]propanoic acid
CID 18426652
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-methylphenyl)methyl]-1-sulfanylurea
CID 87507304
N-[2-(dibutylamino)ethyl]-4-propyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide;N',N'-dibutyl-N-[[4-(trifluoromethyl)phenyl]methyl]ethane-1,2-diamine
CID 158733511
4-[[3,5-bis(trifluoromethyl)phenyl]methylamino]benzoic acid
CID 175134386
N',N'-diethyl-N-[[4-[3-(trifluoromethyl)phenyl]phenyl]methyl]ethane-1,2-diamine
CID 143241854
4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzoic acid
CID 114187458
4-[[2-(diethylamino)ethylamino]methyl]benzamide
CID 28580136
4-[(dipropylamino)methyl]benzoic acid;hydrochloride
CID 75531543

Frequently Asked Questions

What is the IUPAC name of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid (CID 122496223) is 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid is Cc1ccc(CNCCN(Cc2ccc(C(=O)O)cc2)Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid?
The InChIKey is PQVLGCRKAIPBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F6N2O2/c1-18-2-4-19(5-3-18)15-34-10-11-35(16-20-6-8-22(9-7-20)25(36)37)17-21-12-23(26(28,29)30)14-24(13-21)27(31,32)33/h2-9,12-14,34H,10-11,15-17H2,1H3,(H,36,37).
What are the key properties of 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid?
4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid has a molecular weight of 524.51 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[2-[(4-methylphenyl)methylamino]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122496223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).