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

C14H18F3N3O2 — CID 120963455

IUPAC(3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)cn1
InChIInChI=1S/C14H18F3N3O2/c1-19-7-10(11(8-19)14(15,16)17)13(21)20(2)9-4-5-12(22-3)18-6-9/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyFWWVFNLHOBICEJ-GHMZBOCLSA-N
MW317.31 g/mol
LogP1.79
Rot. Bonds3

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

(3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (PubChem CID 120963455) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
PubChem CID120963455
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC Name(3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide
SMILESCOc1ccc(N(C)C(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)cn1
InChIInChI=1S/C14H18F3N3O2/c1-19-7-10(11(8-19)14(15,16)17)13(21)20(2)9-4-5-12(22-3)18-6-9/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyFWWVFNLHOBICEJ-GHMZBOCLSA-N
XLogP1.79
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide (CID 120963455) is (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is COc1ccc(N(C)C(=O)[C@@H]2CN(C)C[C@H]2C(F)(F)F)cn1.
What is the InChIKey of (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
The InChIKey is FWWVFNLHOBICEJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-19-7-10(11(8-19)14(15,16)17)13(21)20(2)9-4-5-12(22-3)18-6-9/h4-6,10-11H,7-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide?
(3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide has a molecular weight of 317.31 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(6-methoxy-3-pyridinyl)-N,1-dimethyl-4-(trifluoromethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 120963455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).