N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

C19H16ClF4N3O4 — CID 176826375

IUPACN-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C(O)C(O)C2C(=O)N(C)c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C19H16ClF4N3O4/c1-8-3-9(19(22,23)24)4-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)12-6-10(20)5-11(21)7-12/h3-7,14-16,28-29H,1-2H3
InChIKeyWKKMEILMPGVUFX-UHFFFAOYSA-N
MW461.80 g/mol
LogP2.30
Rot. Bonds3

About N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide

N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (PubChem CID 176826375) has the molecular formula C19H16ClF4N3O4 and a molecular weight of 461.80 g/mol. Its IUPAC name is N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
PubChem CID176826375
Molecular FormulaC19H16ClF4N3O4
Molecular Weight461.80 g/mol
Exact Mass461.08
IUPAC NameN-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
SMILESCc1cc(C(F)(F)F)cc(N2C(=O)C(O)C(O)C2C(=O)N(C)c2cc(F)cc(Cl)c2)n1
InChIInChI=1S/C19H16ClF4N3O4/c1-8-3-9(19(22,23)24)4-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)12-6-10(20)5-11(21)7-12/h3-7,14-16,28-29H,1-2H3
InChIKeyWKKMEILMPGVUFX-UHFFFAOYSA-N
XLogP2.30
TPSA93.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.80
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluoro-3-methylphenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 176826412
(2S,3S,4S)-N-(4,5-difluoro-3-bicyclo[4.2.0]octa-1,3,5-trienyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006074
(2S,3S,4S)-N-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-yl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 170006017
(2S,3S,4S)-N-(5-chloro-2,4-difluorophenyl)-4-hydroxy-3-methoxy-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxo-N-(trideuteriomethyl)pyrrolidine-2-carboxamide
CID 169178456
N-(3-chloro-4-fluorophenyl)-4-[(dimethylamino)methyl]-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide
CID 165157795
N-(3-chloro-2,4-difluorophenyl)-2,2-dimethyl-5-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4-oxo-N-(trideuteriomethyl)-6,6a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyrrole-6-carboxamide
CID 165157825
(3S,4S,5S)-3,4-dihydroxy-5-(5-methyl-3,4-dihydro-2H-quinoxaline-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 172555078
(4S)-N-(3-chloro-4-fluorophenyl)-2-hydroxy-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]imidazolidine-4-carboxamide
CID 167201479
(3S,4S,5S)-3,4-dihydroxy-5-(6-methyl-2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-one
CID 172565580
N-(4-bromo-3-chlorophenyl)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 176826415
N-(3-chloro-4-fluorophenyl)-2-(hydroxyamino)-N-methyl-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-4,5-dihydroimidazole-4-carboxamide
CID 171477839
N-methyl-N-(3-methylphenyl)-3-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 156637482

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The IUPAC name of N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide (CID 176826375) is N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide.
What is the SMILES notation for N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The canonical SMILES for N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is Cc1cc(C(F)(F)F)cc(N2C(=O)C(O)C(O)C2C(=O)N(C)c2cc(F)cc(Cl)c2)n1.
What is the InChIKey of N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
The InChIKey is WKKMEILMPGVUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF4N3O4/c1-8-3-9(19(22,23)24)4-13(25-8)27-14(15(28)16(29)18(27)31)17(30)26(2)12-6-10(20)5-11(21)7-12/h3-7,14-16,28-29H,1-2H3.
What are the key properties of N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide?
N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide has a molecular weight of 461.80 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-5-fluorophenyl)-3,4-dihydroxy-N-methyl-1-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]-5-oxopyrrolidine-2-carboxamide is sourced from PubChem (CID 176826375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).