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

C31H26F3NO4 — CID 66774761

IUPAC2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H26F3NO4/c32-31(33,34)39-26-18-16-25(17-19-26)29(36)35(20-6-9-22-7-2-1-3-8-22)21-23-12-14-24(15-13-23)27-10-4-5-11-28(27)30(37)38/h1-5,7-8,10-19H,6,9,20-21H2,(H,37,38)
InChIKeyWJSJXIIPLGNLMQ-UHFFFAOYSA-N
MW533.55 g/mol
LogP7.23
Rot. Bonds10

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

2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid (PubChem CID 66774761) has the molecular formula C31H26F3NO4 and a molecular weight of 533.55 g/mol. Its IUPAC name is 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
PubChem CID66774761
Molecular FormulaC31H26F3NO4
Molecular Weight533.55 g/mol
Exact Mass533.18
IUPAC Name2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid
SMILESO=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C31H26F3NO4/c32-31(33,34)39-26-18-16-25(17-19-26)29(36)35(20-6-9-22-7-2-1-3-8-22)21-23-12-14-24(15-13-23)27-10-4-5-11-28(27)30(37)38/h1-5,7-8,10-19H,6,9,20-21H2,(H,37,38)
InChIKeyWJSJXIIPLGNLMQ-UHFFFAOYSA-N
XLogP7.23
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.55
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-dibenzyl-2-[4-(trifluoromethoxy)phenyl]benzamide
CID 10238595
2-[4-[(3,5-dimethoxyphenyl)methyl-(3-phenylpropyl)carbamoyl]phenyl]benzoic acid
CID 66775571
2-[4-[[[2-fluoro-4-(trifluoromethyl)benzoyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774821
2-[4-[[benzoyl(butyl)amino]methyl]phenyl]benzoic acid
CID 162648208
N-benzyl-N-propyl-4-(trifluoromethoxy)benzamide
CID 71026261
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-[4-[[(2-chloro-6-fluorobenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774938
2-[4-[[(2,5-dichlorobenzoyl)-[3-(4-methoxyphenyl)propyl]amino]methyl]phenyl]benzoic acid
CID 66775453
2-[4-[[(2-methoxy-4-methylsulfanylbenzoyl)-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774637
2-[4-[[2-phenylbutanoyl(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66774123
2-[4-[[[2-(3-chlorophenyl)acetyl]-(3-phenylpropyl)amino]methyl]phenyl]benzoic acid
CID 66775465

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid (CID 66774761) is 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid is O=C(O)c1ccccc1-c1ccc(CN(CCCc2ccccc2)C(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid?
The InChIKey is WJSJXIIPLGNLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F3NO4/c32-31(33,34)39-26-18-16-25(17-19-26)29(36)35(20-6-9-22-7-2-1-3-8-22)21-23-12-14-24(15-13-23)27-10-4-5-11-28(27)30(37)38/h1-5,7-8,10-19H,6,9,20-21H2,(H,37,38).
What are the key properties of 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid?
2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid has a molecular weight of 533.55 g/mol, XLogP of 7.23, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-phenylpropyl-[4-(trifluoromethoxy)benzoyl]amino]methyl]phenyl]benzoic acid is sourced from PubChem (CID 66774761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).