(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C15H18F3N3O3 — CID 120963638

IUPAC(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc(=O)[nH]1
InChIInChI=1S/C15H18F3N3O3/c1-7(2)11-3-8(4-12(22)20-11)14(24)21-5-9(13(19)23)10(6-21)15(16,17)18/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,23)(H,20,22)/t9-,10-/m1/s1
InChIKeyFLANOULTDUTVGC-NXEZZACHSA-N
MW345.32 g/mol
LogP1.23
Rot. Bonds3

About (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963638) has the molecular formula C15H18F3N3O3 and a molecular weight of 345.32 g/mol. Its IUPAC name is (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963638
Molecular FormulaC15H18F3N3O3
Molecular Weight345.32 g/mol
Exact Mass345.13
IUPAC Name(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCC(C)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc(=O)[nH]1
InChIInChI=1S/C15H18F3N3O3/c1-7(2)11-3-8(4-12(22)20-11)14(24)21-5-9(13(19)23)10(6-21)15(16,17)18/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,23)(H,20,22)/t9-,10-/m1/s1
InChIKeyFLANOULTDUTVGC-NXEZZACHSA-N
XLogP1.23
TPSA96.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-4-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 122112128
(3S,4S)-1-(3H-benzimidazole-5-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963572
(3S,4S)-1-(3-fluoro-4-methoxybenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949503
(3S,4S)-1-[3-[(dimethylamino)methyl]benzoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963584
(3S,4S)-1-(3,5-dimethylbenzoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951094
5-[2-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-2-azabicyclo[2.1.1]hexan-5-yl]-1,3-oxazole-4-carboxamide
CID 146114921
(3R,4R)-1-(2-methyl-3-methylsulfanylpropanoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 126819014
(3S,4S)-1-(5-methylfuro[3,2-b]pyridine-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120963567
(3S,4S)-1-(1-tert-butyl-3-methylpyrazole-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949479
(3S,4S)-1-(2,3-dioxo-1,4-dihydroquinoxaline-6-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951103
7-methyl-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 167823776
4-[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidine-1-carbonyl]-6-propan-2-yl-1H-pyridin-2-one
CID 128972682

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963638) is (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is CC(C)c1cc(C(=O)N2C[C@@H](C(F)(F)F)[C@H](C(N)=O)C2)cc(=O)[nH]1.
What is the InChIKey of (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is FLANOULTDUTVGC-NXEZZACHSA-N. The full InChI is InChI=1S/C15H18F3N3O3/c1-7(2)11-3-8(4-12(22)20-11)14(24)21-5-9(13(19)23)10(6-21)15(16,17)18/h3-4,7,9-10H,5-6H2,1-2H3,(H2,19,23)(H,20,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 345.32 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-oxo-6-propan-2-yl-1H-pyridine-4-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).