cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

C16H21F3N2O2 — CID 95976062

IUPACcis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCc1cc(C)c(CNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C16H21F3N2O2/c1-9-7-10(2)21-15(23)12(9)8-20-14(22)11-5-3-4-6-13(11)16(17,18)19/h7,11,13H,3-6,8H2,1-2H3,(H,20,22)(H,21,23)/t11-,13+/m1/s1
InChIKeyUMDLTMVFWBLWTG-YPMHNXCESA-N
MW330.35 g/mol
LogP2.98
Rot. Bonds3

About cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide

cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (PubChem CID 95976062) has the molecular formula C16H21F3N2O2 and a molecular weight of 330.35 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
PubChem CID95976062
Molecular FormulaC16H21F3N2O2
Molecular Weight330.35 g/mol
Exact Mass330.16
IUPAC Namecis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide
SMILESCc1cc(C)c(CNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C16H21F3N2O2/c1-9-7-10(2)21-15(23)12(9)8-20-14(22)11-5-3-4-6-13(11)16(17,18)19/h7,11,13H,3-6,8H2,1-2H3,(H,20,22)(H,21,23)/t11-,13+/m1/s1
InChIKeyUMDLTMVFWBLWTG-YPMHNXCESA-N
XLogP2.98
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide (CID 95976062) is cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is Cc1cc(C)c(CNC(=O)[C@@H]2CCCC[C@@H]2C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
The InChIKey is UMDLTMVFWBLWTG-YPMHNXCESA-N. The full InChI is InChI=1S/C16H21F3N2O2/c1-9-7-10(2)21-15(23)12(9)8-20-14(22)11-5-3-4-6-13(11)16(17,18)19/h7,11,13H,3-6,8H2,1-2H3,(H,20,22)(H,21,23)/t11-,13+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide?
cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide has a molecular weight of 330.35 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-(trifluoromethyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 95976062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).