4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid

C22H16F3NO3 — CID 127040870

IUPAC4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
SMILESC1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O)C(F)(F)F
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)19-4-2-1-3-18(19)13-26-20(27)16-9-5-14(6-10-16)15-7-11-17(12-8-15)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyZYAIXKNXUKOGEO-UHFFFAOYSA-N
MW399.40 g/mol
LogP4.70
Rot. Bonds5

About 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid

4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid (PubChem CID 127040870) has the molecular formula C22H16F3NO3 and a molecular weight of 399.40 g/mol. Its IUPAC name is 4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
PubChem CID127040870
Molecular FormulaC22H16F3NO3
Molecular Weight399.40 g/mol
Exact Mass399.11
IUPAC Name4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid
SMILESC1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O)C(F)(F)F
InChIInChI=1S/C22H16F3NO3/c23-22(24,25)19-4-2-1-3-18(19)13-26-20(27)16-9-5-14(6-10-16)15-7-11-17(12-8-15)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29)
InChIKeyZYAIXKNXUKOGEO-UHFFFAOYSA-N
XLogP4.70
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity564

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 506064
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2'-Phenethylcarbamoyl-biphenyl-2-carboxylic acid
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2-[(4-Phenylbutan-2-yl)carbamoyl]benzoic acid
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4-[(Adamantan-1-ylformamido)methyl]benzoic acid
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2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
N-benzhydryl-4-(hydroxymethyl)benzamide
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2-[(1,2,3,4-Tetrahydronaphthalen-1-ylamino)carbonyl]benzoic acid
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4-{2-Cyano-3-oxo-3-[(1-phenylethyl)amino]-1-propen-1-yl}benzoic acid
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CID 4808058

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid (CID 127040870) is 4-[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid is C1=CC=C(C(=C1)CNC(=O)C2=CC=C(C=C2)C3=CC=C(C=C3)C(=O)O)C(F)(F)F.
What is the InChIKey of 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
The InChIKey is ZYAIXKNXUKOGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3NO3/c23-22(24,25)19-4-2-1-3-18(19)13-26-20(27)16-9-5-14(6-10-16)15-7-11-17(12-8-15)21(28)29/h1-12H,13H2,(H,26,27)(H,28,29).
What are the key properties of 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid?
4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid has a molecular weight of 399.40 g/mol, XLogP of 4.70, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-(Trifluoromethyl)phenyl]methylcarbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 127040870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).