2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate

C24H18ClF3N3O7- — CID 143918475

IUPAC2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)c1c(O)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C24H19ClF3N3O7/c25-15-4-2-1-3-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-5-7-14(8-6-12)24(26,27)28/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33)/p-1
InChIKeyPRAXFGDMSBJDIJ-UHFFFAOYSA-M
MW552.87 g/mol
LogP1.39
Rot. Bonds8

About 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate

2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate (PubChem CID 143918475) has the molecular formula C24H18ClF3N3O7- and a molecular weight of 552.87 g/mol. Its IUPAC name is 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate.

Molecular Properties

Compound Name2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate
PubChem CID143918475
Molecular FormulaC24H18ClF3N3O7-
Molecular Weight552.87 g/mol
Exact Mass552.08
IUPAC Name2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate
SMILESO=C([O-])CNC(=O)c1c(O)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)n(Cc2ccccc2Cl)c1=O
InChIInChI=1S/C24H19ClF3N3O7/c25-15-4-2-1-3-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-5-7-14(8-6-12)24(26,27)28/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33)/p-1
InChIKeyPRAXFGDMSBJDIJ-UHFFFAOYSA-M
XLogP1.39
TPSA160.79 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.87
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
The IUPAC name of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate (CID 143918475) is 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate.
What is the SMILES notation for 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
The canonical SMILES for 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate is O=C([O-])CNC(=O)c1c(O)c(C(=O)NCc2ccc(C(F)(F)F)cc2)c(O)n(Cc2ccccc2Cl)c1=O.
What is the InChIKey of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
The InChIKey is PRAXFGDMSBJDIJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H19ClF3N3O7/c25-15-4-2-1-3-13(15)11-31-22(37)17(19(34)18(23(31)38)21(36)30-10-16(32)33)20(35)29-9-12-5-7-14(8-6-12)24(26,27)28/h1-8,34,37H,9-11H2,(H,29,35)(H,30,36)(H,32,33)/p-1.
What are the key properties of 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate?
2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate has a molecular weight of 552.87 g/mol, XLogP of 1.39, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-chlorophenyl)methyl]-4,6-dihydroxy-2-oxo-5-[[4-(trifluoromethyl)phenyl]methylcarbamoyl]pyridine-3-carbonyl]amino]acetate is sourced from PubChem (CID 143918475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).