(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

C13H16F3N3O2 — CID 120936993

IUPAC(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(=O)n(C)cc1NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-7-3-11(20)19(2)6-10(7)18-12(21)8-4-17-5-9(8)13(14,15)16/h3,6,8-9,17H,4-5H2,1-2H3,(H,18,21)/t8-,9-/m1/s1
InChIKeyUMDGOFMRBPLHLS-RKDXNWHRSA-N
MW303.28 g/mol
LogP1.03
Rot. Bonds2

About (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide

(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120936993) has the molecular formula C13H16F3N3O2 and a molecular weight of 303.28 g/mol. Its IUPAC name is (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120936993
Molecular FormulaC13H16F3N3O2
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(=O)n(C)cc1NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F
InChIInChI=1S/C13H16F3N3O2/c1-7-3-11(20)19(2)6-10(7)18-12(21)8-4-17-5-9(8)13(14,15)16/h3,6,8-9,17H,4-5H2,1-2H3,(H,18,21)/t8-,9-/m1/s1
InChIKeyUMDGOFMRBPLHLS-RKDXNWHRSA-N
XLogP1.03
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120936993) is (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1cc(=O)n(C)cc1NC(=O)[C@@H]1CNC[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is UMDGOFMRBPLHLS-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H16F3N3O2/c1-7-3-11(20)19(2)6-10(7)18-12(21)8-4-17-5-9(8)13(14,15)16/h3,6,8-9,17H,4-5H2,1-2H3,(H,18,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 303.28 g/mol, XLogP of 1.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120936993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).