2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

C32H28F3NO3 — CID 66775474

IUPAC2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C32H28F3NO3/c1-22-13-16-26(20-29(22)32(33,34)35)30(37)36(19-7-10-23-8-3-2-4-9-23)21-24-14-17-25(18-15-24)27-11-5-6-12-28(27)31(38)39/h2-6,8-9,11-18,20H,7,10,19,21H2,1H3,(H,38,39)
InChIKeyACRVZJWKRKIMMF-UHFFFAOYSA-N
MW531.57 g/mol
LogP7.65
Rot. Bonds9

About 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid

2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66775474) has the molecular formula C32H28F3NO3 and a molecular weight of 531.57 g/mol. Its IUPAC name is 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66775474
Molecular FormulaC32H28F3NO3
Molecular Weight531.57 g/mol
Exact Mass531.20
IUPAC Name2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESCc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1C(F)(F)F
InChIInChI=1S/C32H28F3NO3/c1-22-13-16-26(20-29(22)32(33,34)35)30(37)36(19-7-10-23-8-3-2-4-9-23)21-24-14-17-25(18-15-24)27-11-5-6-12-28(27)31(38)39/h2-6,8-9,11-18,20H,7,10,19,21H2,1H3,(H,38,39)
InChIKeyACRVZJWKRKIMMF-UHFFFAOYSA-N
XLogP7.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66775474) is 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is Cc1ccc(C(=O)N(CCCc2ccccc2)Cc2ccc(-c3ccccc3C(=O)O)cc2)cc1C(F)(F)F.
What is the InChIKey of 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is ACRVZJWKRKIMMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F3NO3/c1-22-13-16-26(20-29(22)32(33,34)35)30(37)36(19-7-10-23-8-3-2-4-9-23)21-24-14-17-25(18-15-24)27-11-5-6-12-28(27)31(38)39/h2-6,8-9,11-18,20H,7,10,19,21H2,1H3,(H,38,39).
What are the key properties of 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 531.57 g/mol, XLogP of 7.65, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[4-methyl-3-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66775474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).