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

C20H20F3NO3 — CID 127042123

IUPAC2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20F3NO3/c1-2-15(19(26)27)11-13-3-7-16(8-4-13)18(25)24-12-14-5-9-17(10-6-14)20(21,22)23/h3-10,15H,2,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyITPZHTIFMDNXPY-UHFFFAOYSA-N
MW379.38 g/mol
LogP4.29
Rot. Bonds7

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

2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (PubChem CID 127042123) has the molecular formula C20H20F3NO3 and a molecular weight of 379.38 g/mol. Its IUPAC name is 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
PubChem CID127042123
Molecular FormulaC20H20F3NO3
Molecular Weight379.38 g/mol
Exact Mass379.14
IUPAC Name2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O
InChIInChI=1S/C20H20F3NO3/c1-2-15(19(26)27)11-13-3-7-16(8-4-13)18(25)24-12-14-5-9-17(10-6-14)20(21,22)23/h3-10,15H,2,11-12H2,1H3,(H,24,25)(H,26,27)
InChIKeyITPZHTIFMDNXPY-UHFFFAOYSA-N
XLogP4.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[[4-fluoro-3-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11567447
N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 22225397
N-[(4-propan-2-ylphenyl)methyl]-4-(trifluoromethyl)benzamide
CID 71822293
N-(pyridin-4-ylmethyl)-4-(trifluoromethyl)benzamide
CID 12883301
2-[[4-(trifluoromethyl)phenyl]methyl]butanedioic acid
CID 18948511
4-(difluoromethylsulfonyl)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 25402418
4-(propan-2-ylsulfinylamino)-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 71168865
4-methyl-2-[[[4-(trifluoromethyl)benzoyl]amino]methyl]pentanoic acid
CID 119252785
2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
CID 151797621
2-benzyl-3-[[4-[(2,2-dimethylpropanoylamino)methyl]benzoyl]amino]propanoic acid
CID 120525195
1-pentan-3-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 134001787
(2R)-2-(acetylsulfanylmethyl)-3-[4-(trifluoromethyl)phenyl]propanoic acid
CID 125468039

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The IUPAC name of 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid (CID 127042123) is 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is CCC(Cc1ccc(C(=O)NCc2ccc(C(F)(F)F)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
The InChIKey is ITPZHTIFMDNXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3/c1-2-15(19(26)27)11-13-3-7-16(8-4-13)18(25)24-12-14-5-9-17(10-6-14)20(21,22)23/h3-10,15H,2,11-12H2,1H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid?
2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid has a molecular weight of 379.38 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]methyl]butanoic acid is sourced from PubChem (CID 127042123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).