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

C14H18F3N3O2 — CID 120963522

IUPAC(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(=O)n(C)cc1NC(=O)[C@@H]1CN(C)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-8-4-12(21)20(3)7-11(8)18-13(22)9-5-19(2)6-10(9)14(15,16)17/h4,7,9-10H,5-6H2,1-3H3,(H,18,22)/t9-,10-/m1/s1
InChIKeyONKWZCABUHKLAH-NXEZZACHSA-N
MW317.31 g/mol
LogP1.37
Rot. Bonds2

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

(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963522) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963522
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCc1cc(=O)n(C)cc1NC(=O)[C@@H]1CN(C)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H18F3N3O2/c1-8-4-12(21)20(3)7-11(8)18-13(22)9-5-19(2)6-10(9)14(15,16)17/h4,7,9-10H,5-6H2,1-3H3,(H,18,22)/t9-,10-/m1/s1
InChIKeyONKWZCABUHKLAH-NXEZZACHSA-N
XLogP1.37
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.37
H-Bond Donors ≤ 51
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)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963522) is (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is Cc1cc(=O)n(C)cc1NC(=O)[C@@H]1CN(C)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is ONKWZCABUHKLAH-NXEZZACHSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-8-4-12(21)20(3)7-11(8)18-13(22)9-5-19(2)6-10(9)14(15,16)17/h4,7,9-10H,5-6H2,1-3H3,(H,18,22)/t9-,10-/m1/s1.
What are the key properties of (3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(1,4-dimethyl-6-oxo-3-pyridinyl)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 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)-1-methyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).