3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C32H29ClF3NO4 — CID 68520277

IUPAC3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(-c2ccccc2CN(CCCc2ccccc2)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H28ClNO2.C2HF3O2/c31-28-17-15-24(16-18-28)21-32(19-7-10-23-8-2-1-3-9-23)22-27-11-4-5-14-29(27)25-12-6-13-26(20-25)30(33)34;3-2(4,5)1(6)7/h1-6,8-9,11-18,20H,7,10,19,21-22H2,(H,33,34);(H,6,7)
InChIKeyTWKYRKLMXPHFRJ-UHFFFAOYSA-N
MW584.03 g/mol
LogP7.97
Rot. Bonds10

About 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 68520277) has the molecular formula C32H29ClF3NO4 and a molecular weight of 584.03 g/mol. Its IUPAC name is 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID68520277
Molecular FormulaC32H29ClF3NO4
Molecular Weight584.03 g/mol
Exact Mass583.17
IUPAC Name3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cccc(-c2ccccc2CN(CCCc2ccccc2)Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C30H28ClNO2.C2HF3O2/c31-28-17-15-24(16-18-28)21-32(19-7-10-23-8-2-1-3-9-23)22-27-11-4-5-14-29(27)25-12-6-13-26(20-25)30(33)34;3-2(4,5)1(6)7/h1-6,8-9,11-18,20H,7,10,19,21-22H2,(H,33,34);(H,6,7)
InChIKeyTWKYRKLMXPHFRJ-UHFFFAOYSA-N
XLogP7.97
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.03
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-[(dibenzylamino)methyl]phenyl]benzoic acid
CID 68518808
4-[3-[[benzyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 68520532
3-[3-[[(4-chlorobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 11496867
N-[(2,5-difluorophenyl)methyl]-N-[(4-fluorophenyl)methyl]-3-phenylpropan-1-amine
CID 23965353
4-[3-[[(4-chlorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 11663429
2-[2-[4-[[(2-chloro-4,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66775563
N-benzyl-N-[(4-chlorophenyl)methyl]-2-phenylethanamine
CID 4651725
4-[[(3-chlorophenyl)methyl-(3-hydroxypropyl)amino]methyl]benzoic acid
CID 122029435
N,N-dibenzyl-3-phenylpropan-1-amine
CID 3867567
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
4-[[2-(dimethylamino)ethyl-(3-phenylpropyl)amino]methyl]benzoic acid
CID 122034298
3-(4-chlorophenyl)benzoic acid
CID 2757419

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 68520277) is 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cccc(-c2ccccc2CN(CCCc2ccccc2)Cc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is TWKYRKLMXPHFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClNO2.C2HF3O2/c31-28-17-15-24(16-18-28)21-32(19-7-10-23-8-2-1-3-9-23)22-27-11-4-5-14-29(27)25-12-6-13-26(20-25)30(33)34;3-2(4,5)1(6)7/h1-6,8-9,11-18,20H,7,10,19,21-22H2,(H,33,34);(H,6,7).
What are the key properties of 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 584.03 g/mol, XLogP of 7.97, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(4-chlorophenyl)methyl-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68520277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).