(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

C20H19F4NO3 — CID 11567447

IUPAC(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(F)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C20H19F4NO3/c1-2-14(19(27)28)9-13-5-8-17(21)16(10-13)18(26)25-11-12-3-6-15(7-4-12)20(22,23)24/h3-8,10,14H,2,9,11H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyRBNQEKMPXLGNDQ-AWEZNQCLSA-N
MW397.37 g/mol
LogP4.43
Rot. Bonds7

About (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid

(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 11567447) has the molecular formula C20H19F4NO3 and a molecular weight of 397.37 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID11567447
Molecular FormulaC20H19F4NO3
Molecular Weight397.37 g/mol
Exact Mass397.13
IUPAC Name(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCC[C@@H](Cc1ccc(F)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O
InChIInChI=1S/C20H19F4NO3/c1-2-14(19(27)28)9-13-5-8-17(21)16(10-13)18(26)25-11-12-3-6-15(7-4-12)20(22,23)24/h3-8,10,14H,2,9,11H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1
InChIKeyRBNQEKMPXLGNDQ-AWEZNQCLSA-N
XLogP4.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.37
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid with MolForge

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Related Compounds

2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 127042123
5-chloro-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25403062
5-(ethylsulfamoyl)-2-fluoro-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 55910020
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
CID 151797621
2-[[(5-chloro-2-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217744
5-[2-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)butyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 18678028
ethyl 2-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoate
CID 10972172
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
2-hydroxy-4-methyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 31694167
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 11567447) is (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CC[C@@H](Cc1ccc(F)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is RBNQEKMPXLGNDQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19F4NO3/c1-2-14(19(27)28)9-13-5-8-17(21)16(10-13)18(26)25-11-12-3-6-15(7-4-12)20(22,23)24/h3-8,10,14H,2,9,11H2,1H3,(H,25,26)(H,27,28)/t14-/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 397.37 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 11567447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).