5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid

C20H21F3N2O3 — CID 122085886

IUPAC5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)13-15-7-4-8-16(12-15)24-19(28)25-17(9-10-18(26)27)11-14-5-2-1-3-6-14/h1-8,12,17H,9-11,13H2,(H,26,27)(H2,24,25,28)
InChIKeyVGNMBJXORBZZEV-UHFFFAOYSA-N
MW394.39 g/mol
LogP4.39
Rot. Bonds8

About 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid

5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid (PubChem CID 122085886) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
PubChem CID122085886
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)Nc1cccc(CC(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)13-15-7-4-8-16(12-15)24-19(28)25-17(9-10-18(26)27)11-14-5-2-1-3-6-14/h1-8,12,17H,9-11,13H2,(H,26,27)(H2,24,25,28)
InChIKeyVGNMBJXORBZZEV-UHFFFAOYSA-N
XLogP4.39
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
4-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
4-[(4-acetyl-3-methylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088165
4-[(3-fluoro-4-methylsulfinylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122085643
5-phenyl-4-(1,1,1-trifluoropentan-3-ylcarbamoylamino)pentanoic acid
CID 122009996
4-[(4-chloro-3-methoxyphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122092058
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
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
3-[(1-phenyl-3-sulfanylpropan-2-yl)carbamoylamino]benzoic acid
CID 22905511

Frequently Asked Questions

What is the IUPAC name of 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid?
The IUPAC name of 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid (CID 122085886) is 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)Nc1cccc(CC(F)(F)F)c1.
What is the InChIKey of 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid?
The InChIKey is VGNMBJXORBZZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)13-15-7-4-8-16(12-15)24-19(28)25-17(9-10-18(26)27)11-14-5-2-1-3-6-14/h1-8,12,17H,9-11,13H2,(H,26,27)(H2,24,25,28).
What are the key properties of 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid?
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid has a molecular weight of 394.39 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122085886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).