2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid

C21H22F3NO3 — CID 127042481

IUPAC2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid
SMILESCCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO3/c1-2-5-16(20(27)28)12-14-8-10-15(11-9-14)19(26)25-13-17-6-3-4-7-18(17)21(22,23)24/h3-4,6-11,16H,2,5,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyIQXVFJOGYQBIKG-UHFFFAOYSA-N
MW393.41 g/mol
LogP4.68
Rot. Bonds8

About 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid

2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid (PubChem CID 127042481) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid.

Molecular Properties

Compound Name2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid
PubChem CID127042481
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid
SMILESCCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O
InChIInChI=1S/C21H22F3NO3/c1-2-5-16(20(27)28)12-14-8-10-15(11-9-14)19(26)25-13-17-6-3-4-7-18(17)21(22,23)24/h3-4,6-11,16H,2,5,12-13H2,1H3,(H,25,26)(H,27,28)
InChIKeyIQXVFJOGYQBIKG-UHFFFAOYSA-N
XLogP4.68
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-[[4-(5-carboxypentylcarbamoyl)benzoyl]amino]hexanoic Acid
CID 5159834
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905
2'-(2-Fluoro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431342
3-(4-Tert-butylphenyl)-3-[(2-fluorobenzoyl)amino]propanoic acid
CID 4917667
2-Benzamido-3-cyclohexylpropanoic acid
CID 10333607
4-[[(4-Phenylbenzoyl)amino]methyl]benzoic acid
CID 17171912
4-((4-tert-Butylbenzamido)methyl)benzoic acid
CID 17360242
N-[(2-ethyl-6-methylphenyl)carbonyl]-4-[1,6-dimethyl-4-(trifluoromethyl)-2-oxo-3-pyridinyl]-L-phenylalanine
CID 69714759
N-[[2-(1-methylethyl)-6-methylphenyl]carbonyl]-4-[1,6-dimethyl-4-(trifluoromethyl)-2-oxo-3-pyridinyl]-L-phenylalanine
CID 69716544
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-[(4-fluorophenyl)methyl]-1-oxoisoquinolin-3-yl]pentanoic acid
CID 90095663
Ethyl 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 127041516
(E)-3-[3-(3-methylbut-2-enyl)-5-[(4-methylphenyl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 142412627

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid?
The IUPAC name of 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid (CID 127042481) is 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid.
What is the SMILES notation for 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid?
The canonical SMILES for 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid is CCCC(Cc1ccc(C(=O)NCc2ccccc2C(F)(F)F)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid?
The InChIKey is IQXVFJOGYQBIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-2-5-16(20(27)28)12-14-8-10-15(11-9-14)19(26)25-13-17-6-3-4-7-18(17)21(22,23)24/h3-4,6-11,16H,2,5,12-13H2,1H3,(H,25,26)(H,27,28).
What are the key properties of 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid?
2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid has a molecular weight of 393.41 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[2-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]pentanoic acid is sourced from PubChem (CID 127042481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).