6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide

C16H21F3N2O3 — CID 95932570

IUPAC6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)c[nH]1
InChIInChI=1S/C16H21F3N2O3/c1-10-6-13(22)12(8-20-10)15(23)21-7-11-4-2-3-5-14(11)24-9-16(17,18)19/h6,8,11,14H,2-5,7,9H2,1H3,(H,20,22)(H,21,23)/t11-,14+/m0/s1
InChIKeyCABVXTFAMSSYOY-SMDDNHRTSA-N
MW346.35 g/mol
LogP2.55
Rot. Bonds5

About 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide

6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide (PubChem CID 95932570) has the molecular formula C16H21F3N2O3 and a molecular weight of 346.35 g/mol. Its IUPAC name is 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide
PubChem CID95932570
Molecular FormulaC16H21F3N2O3
Molecular Weight346.35 g/mol
Exact Mass346.15
IUPAC Name6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide
SMILESCc1cc(=O)c(C(=O)NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)c[nH]1
InChIInChI=1S/C16H21F3N2O3/c1-10-6-13(22)12(8-20-10)15(23)21-7-11-4-2-3-5-14(11)24-9-16(17,18)19/h6,8,11,14H,2-5,7,9H2,1H3,(H,20,22)(H,21,23)/t11-,14+/m0/s1
InChIKeyCABVXTFAMSSYOY-SMDDNHRTSA-N
XLogP2.55
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.35
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide?
The IUPAC name of 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide (CID 95932570) is 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide.
What is the SMILES notation for 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide?
The canonical SMILES for 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide is Cc1cc(=O)c(C(=O)NC[C@@H]2CCCC[C@H]2OCC(F)(F)F)c[nH]1.
What is the InChIKey of 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide?
The InChIKey is CABVXTFAMSSYOY-SMDDNHRTSA-N. The full InChI is InChI=1S/C16H21F3N2O3/c1-10-6-13(22)12(8-20-10)15(23)21-7-11-4-2-3-5-14(11)24-9-16(17,18)19/h6,8,11,14H,2-5,7,9H2,1H3,(H,20,22)(H,21,23)/t11-,14+/m0/s1.
What are the key properties of 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide?
6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide has a molecular weight of 346.35 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-oxo-N-[[(1S,2R)-2-(2,2,2-trifluoroethoxy)cyclohexyl]methyl]-1H-pyridine-3-carboxamide is sourced from PubChem (CID 95932570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).