(1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide

C21H32F2N2O2 — CID 178020977

IUPAC(1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide
SMILESCCCCCC(CC)C1CCC(F)(F)C[C@H]1C(=O)Nc1ccn(C)c(=O)c1
InChIInChI=1S/C21H32F2N2O2/c1-4-6-7-8-15(5-2)17-9-11-21(22,23)14-18(17)20(27)24-16-10-12-25(3)19(26)13-16/h10,12-13,15,17-18H,4-9,11,14H2,1-3H3,(H,24,27)/t15?,17?,18-/m1/s1
InChIKeySEHKCLYIGSRNEC-VMWRSERWSA-N
MW382.50 g/mol
LogP4.98
Rot. Bonds8

About (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide

(1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide (PubChem CID 178020977) has the molecular formula C21H32F2N2O2 and a molecular weight of 382.50 g/mol. Its IUPAC name is (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide
PubChem CID178020977
Molecular FormulaC21H32F2N2O2
Molecular Weight382.50 g/mol
Exact Mass382.24
IUPAC Name(1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide
SMILESCCCCCC(CC)C1CCC(F)(F)C[C@H]1C(=O)Nc1ccn(C)c(=O)c1
InChIInChI=1S/C21H32F2N2O2/c1-4-6-7-8-15(5-2)17-9-11-21(22,23)14-18(17)20(27)24-16-10-12-25(3)19(26)13-16/h10,12-13,15,17-18H,4-9,11,14H2,1-3H3,(H,24,27)/t15?,17?,18-/m1/s1
InChIKeySEHKCLYIGSRNEC-VMWRSERWSA-N
XLogP4.98
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

1-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-dicarboxamide
CID 153397940
3,4-dicyano-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]cyclohexane-1-carboxamide
CID 153398206
2-(4,4-difluorocyclohexyl)-5,5-difluoro-N-(2-oxo-1H-pyridin-4-yl)cyclohexane-1-carboxamide
CID 178021035
(2S)-2-cycloheptyl-5,5-difluoro-N-(6-oxo-1H-pyridin-3-yl)cyclohexane-1-carboxamide
CID 178021304
2-cycloheptyl-5,5-difluoro-N-(2-oxo-1H-pyridin-4-yl)cyclohexane-1-carboxamide
CID 178021338
2-cycloheptyl-5,5-difluoro-N-(1-methyl-6-oxo-3-pyridinyl)cyclohexane-1-carboxamide
CID 178021620
N-[1-[4-[amino-[(Z)-2-aminoprop-1-enyl]amino]-3-fluorobutyl]-3-fluoro-2-oxo-4-pyridinyl]-2-cyclohexylacetamide
CID 144993178
3,3-difluoro-N-(2-oxo-1H-pyridin-4-yl)cyclohexane-1-carboxamide
CID 177191992
3,3-difluoro-N-(6-oxo-1H-pyridin-3-yl)cyclohexane-1-carboxamide
CID 177193148
N-(1-ethyl-6-oxo-3-pyridinyl)cyclohexanecarboxamide
CID 47255041
4-(1-aminoethyl)-N-(2-oxo-1H-pyridin-4-yl)cyclohexane-1-carboxamide
CID 118065475
1-N-[5-fluoro-1-(2-fluoroethyl)-6-oxo-3-pyridinyl]-4-N,4-N-dimethylcyclohexane-1,4-dicarboxamide;molecular hydrogen
CID 153397939

Frequently Asked Questions

What is the IUPAC name of (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide?
The IUPAC name of (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide (CID 178020977) is (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide.
What is the SMILES notation for (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide?
The canonical SMILES for (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide is CCCCCC(CC)C1CCC(F)(F)C[C@H]1C(=O)Nc1ccn(C)c(=O)c1.
What is the InChIKey of (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide?
The InChIKey is SEHKCLYIGSRNEC-VMWRSERWSA-N. The full InChI is InChI=1S/C21H32F2N2O2/c1-4-6-7-8-15(5-2)17-9-11-21(22,23)14-18(17)20(27)24-16-10-12-25(3)19(26)13-16/h10,12-13,15,17-18H,4-9,11,14H2,1-3H3,(H,24,27)/t15?,17?,18-/m1/s1.
What are the key properties of (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide?
(1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide has a molecular weight of 382.50 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-5,5-difluoro-N-(1-methyl-2-oxo-4-pyridinyl)-2-octan-3-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 178020977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).