4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid

C18H18F3N3O4 — CID 122077457

IUPAC4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)12-9-14(16(27)22-10-12)24-17(28)23-13(6-7-15(25)26)8-11-4-2-1-3-5-11/h1-5,9-10,13H,6-8H2,(H,22,27)(H,25,26)(H2,23,24,28)
InChIKeyXTYKVAQKZLCRTE-UHFFFAOYSA-N
MW397.35 g/mol
LogP2.99
Rot. Bonds7

About 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid

4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid (PubChem CID 122077457) has the molecular formula C18H18F3N3O4 and a molecular weight of 397.35 g/mol. Its IUPAC name is 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid
PubChem CID122077457
Molecular FormulaC18H18F3N3O4
Molecular Weight397.35 g/mol
Exact Mass397.12
IUPAC Name4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid
SMILESO=C(O)CCC(Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C18H18F3N3O4/c19-18(20,21)12-9-14(16(27)22-10-12)24-17(28)23-13(6-7-15(25)26)8-11-4-2-1-3-5-11/h1-5,9-10,13H,6-8H2,(H,22,27)(H,25,26)(H2,23,24,28)
InChIKeyXTYKVAQKZLCRTE-UHFFFAOYSA-N
XLogP2.99
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.35
LogP ≤ 52.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[3-(1,1-difluoroethyl)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122090873
5-phenyl-4-[[3-(2,2,2-trifluoroethyl)phenyl]carbamoylamino]pentanoic acid
CID 122085886
4-(1,3-dihydroxypropan-2-ylcarbamoylamino)-5-phenylpentanoic acid
CID 122028316
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-[[3-(2-methylpropanoylamino)phenyl]carbamoylamino]-5-phenylpentanoic acid
CID 122075451
4-[(2-methyl-5-methylsulfanylphenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122088884
5-phenyl-4-(propanoylamino)pentanoic acid
CID 120547072
3-amino-2-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]-3-phenylpropanamide
CID 119399129
4-[[2-(4-fluorophenyl)-2-hydroxypropyl]carbamoylamino]-5-phenylpentanoic acid
CID 122028240
5-phenyl-4-[[2-(trifluoromethyl)-4-pyridinyl]methylcarbamoylamino]pentanoic acid
CID 122016176
4-[(2-methyl-4-nitrophenyl)carbamoylamino]-5-phenylpentanoic acid
CID 122090156

Frequently Asked Questions

What is the IUPAC name of 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid?
The IUPAC name of 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid (CID 122077457) is 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid.
What is the SMILES notation for 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid?
The canonical SMILES for 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid is O=C(O)CCC(Cc1ccccc1)NC(=O)Nc1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid?
The InChIKey is XTYKVAQKZLCRTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4/c19-18(20,21)12-9-14(16(27)22-10-12)24-17(28)23-13(6-7-15(25)26)8-11-4-2-1-3-5-11/h1-5,9-10,13H,6-8H2,(H,22,27)(H,25,26)(H2,23,24,28).
What are the key properties of 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid?
4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid has a molecular weight of 397.35 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]carbamoylamino]-5-phenylpentanoic acid is sourced from PubChem (CID 122077457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).