4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid

C20H22F2N2O3 — CID 122090873

IUPAC4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCC(F)(F)c1cccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C20H22F2N2O3/c1-20(21,22)15-8-5-9-16(13-15)23-19(27)24-17(10-11-18(25)26)12-14-6-3-2-4-7-14/h2-9,13,17H,10-12H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyUANYYVVWOSIJPZ-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.40
Rot. Bonds8

About 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid

4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122090873) has the molecular formula C20H22F2N2O3 and a molecular weight of 376.40 g/mol. Its IUPAC name is 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122090873
Molecular FormulaC20H22F2N2O3
Molecular Weight376.40 g/mol
Exact Mass376.16
IUPAC Name4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
SMILESCC(F)(F)c1cccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1
InChIInChI=1S/C20H22F2N2O3/c1-20(21,22)15-8-5-9-16(13-15)23-19(27)24-17(10-11-18(25)26)12-14-6-3-2-4-7-14/h2-9,13,17H,10-12H2,1H3,(H,25,26)(H2,23,24,27)
InChIKeyUANYYVVWOSIJPZ-UHFFFAOYSA-N
XLogP4.40
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
(2S)-N-(1-amino-3-phenylpropan-2-yl)-3,3-dimethyl-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]butanamide
CID 142087149
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(3-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088999
5-phenyl-4-[[(2S)-1,1,1-trifluoro-3-methylbutan-2-yl]carbamoylamino]pentanoic acid
CID 122028015
5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996
4-[[4-(2-methoxy-2-oxoethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122077963
4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid
CID 122077457

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid (CID 122090873) is 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid is CC(F)(F)c1cccc(NC(=O)NC(CCC(=O)O)Cc2ccccc2)c1.
What is the InChIKey of 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is UANYYVVWOSIJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N2O3/c1-20(21,22)15-8-5-9-16(13-15)23-19(27)24-17(10-11-18(25)26)12-14-6-3-2-4-7-14/h2-9,13,17H,10-12H2,1H3,(H,25,26)(H2,23,24,27).
What are the key properties of 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid?
4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 376.40 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122090873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).