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

C31H25F4NO3 — CID 66774821

IUPAC2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C31H25F4NO3/c32-28-19-24(31(33,34)35)16-17-27(28)29(37)36(18-6-9-21-7-2-1-3-8-21)20-22-12-14-23(15-13-22)25-10-4-5-11-26(25)30(38)39/h1-5,7-8,10-17,19H,6,9,18,20H2,(H,38,39)
InChIKeyOIDQUXSEDQKTJI-UHFFFAOYSA-N
MW535.54 g/mol
LogP7.48
Rot. Bonds9

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

2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (PubChem CID 66774821) has the molecular formula C31H25F4NO3 and a molecular weight of 535.54 g/mol. Its IUPAC name is 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
PubChem CID66774821
Molecular FormulaC31H25F4NO3
Molecular Weight535.54 g/mol
Exact Mass535.18
IUPAC Name2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(C(F)(F)F)cc2F)cc1
InChIInChI=1S/C31H25F4NO3/c32-28-19-24(31(33,34)35)16-17-27(28)29(37)36(18-6-9-21-7-2-1-3-8-21)20-22-12-14-23(15-13-22)25-10-4-5-11-26(25)30(38)39/h1-5,7-8,10-17,19H,6,9,18,20H2,(H,38,39)
InChIKeyOIDQUXSEDQKTJI-UHFFFAOYSA-N
XLogP7.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.54
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
CID 66774761
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
2-[2-[4-[[(2-chloro-4,5-difluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]phenyl]acetic acid
CID 66775563
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
2-[4-[[[2-(4-methoxyphenyl)acetyl]-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66774846
2-[4-[[(4-nitrobenzoyl)-(2-phenylethyl)amino]methyl]phenyl]benzoic acid
CID 66773989
2-(2-fluorophenyl)-4-(trifluoromethyl)benzoic acid
CID 172648591

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid (CID 66774821) is 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(C(F)(F)F)cc2F)cc1.
What is the InChIKey of 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
The InChIKey is OIDQUXSEDQKTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F4NO3/c32-28-19-24(31(33,34)35)16-17-27(28)29(37)36(18-6-9-21-7-2-1-3-8-21)20-22-12-14-23(15-13-22)25-10-4-5-11-26(25)30(38)39/h1-5,7-8,10-17,19H,6,9,18,20H2,(H,38,39).
What are the key properties of 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid?
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid has a molecular weight of 535.54 g/mol, XLogP of 7.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).