(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

C23H19ClF3N3O6 — CID 54686897

IUPAC(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N3O6/c24-16-4-2-1-3-14(16)12-30-10-9-18(31)20(21(30)34)29-22(35)28-17(11-19(32)33)13-5-7-15(8-6-13)36-23(25,26)27/h1-10,17,31H,11-12H2,(H,32,33)(H2,28,29,35)/t17-/m0/s1
InChIKeyPEJQTJJOKDBLCK-KRWDZBQOSA-N
MW525.87 g/mol
LogP4.49
Rot. Bonds8

About (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid

(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (PubChem CID 54686897) has the molecular formula C23H19ClF3N3O6 and a molecular weight of 525.87 g/mol. Its IUPAC name is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
PubChem CID54686897
Molecular FormulaC23H19ClF3N3O6
Molecular Weight525.87 g/mol
Exact Mass525.09
IUPAC Name(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
SMILESO=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C23H19ClF3N3O6/c24-16-4-2-1-3-14(16)12-30-10-9-18(31)20(21(30)34)29-22(35)28-17(11-19(32)33)13-5-7-15(8-6-13)36-23(25,26)27/h1-10,17,31H,11-12H2,(H,32,33)(H2,28,29,35)/t17-/m0/s1
InChIKeyPEJQTJJOKDBLCK-KRWDZBQOSA-N
XLogP4.49
TPSA129.89 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.87
LogP ≤ 54.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

US11014963, Example 103
CID 137365813
2-[4-(2-Chlorophenyl)-2,5-dioxo-1H,2H,3H,4H,5H,7H-furo[3,4-D]pyrimidin-1-YL]-N-[(4-methoxyphenyl)methyl]acetamide
CID 91894926
(3S)-3-[[(2S)-2-[3-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-2-oxo-1-pyridinyl]hexanoyl]amino]-3-(3-ethoxyphenyl)propanoic acid
CID 10303009
4-(3-Chlorophenyl)-6-methyl-3-[3-[methyl-[4-(trifluoromethoxy)benzoyl]amino]propyl]-2-oxo-1,4-dihydropyrimidine-5-carboxylic acid
CID 21077758
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768240
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
CID 66768322
(3S)-3-[[4-hydroxy-2-oxo-1-[[3-(trifluoromethoxy)phenyl]methyl]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768331
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-5-methyl-2-oxopyridin-3-yl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 66768402
(3S)-3-[[1-[(2-chloro-6-methoxyphenyl)methyl]-4-hydroxy-2-oxopyridin-3-yl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid
CID 66768506
(3S)-3-[[4-hydroxy-2-oxo-1-[[2-(trifluoromethoxy)phenyl]methyl]pyridin-3-yl]carbamoylamino]-3-(4-methylphenyl)propanoic acid
CID 66768522
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[4-(difluoromethoxy)phenyl]propanoic acid
CID 66768598
(3S)-3-[[1-[(2-chloro-6-methylphenyl)methyl]-4-hydroxy-2-oxo-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]carbamoylamino]-3-[3-(trifluoromethoxy)phenyl]propanoic acid
CID 66768679

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The IUPAC name of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid (CID 54686897) is (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is O=C(O)C[C@H](NC(=O)Nc1c(O)ccn(Cc2ccccc2Cl)c1=O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
The InChIKey is PEJQTJJOKDBLCK-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19ClF3N3O6/c24-16-4-2-1-3-14(16)12-30-10-9-18(31)20(21(30)34)29-22(35)28-17(11-19(32)33)13-5-7-15(8-6-13)36-23(25,26)27/h1-10,17,31H,11-12H2,(H,32,33)(H2,28,29,35)/t17-/m0/s1.
What are the key properties of (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid?
(3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid has a molecular weight of 525.87 g/mol, XLogP of 4.49, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-[(2-chlorophenyl)methyl]-4-hydroxy-2-oxo-3-pyridinyl]carbamoylamino]-3-[4-(trifluoromethoxy)phenyl]propanoic acid is sourced from PubChem (CID 54686897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).