2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one

C21H24F4N2O — CID 178021455

IUPAC2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one
SMILESCC1CC([C@@H]2CCC(F)(F)CC2c2cc(=O)c3cnccc3[nH]2)CCC1(F)F
InChIInChI=1S/C21H24F4N2O/c1-12-8-13(2-6-21(12,24)25)14-3-5-20(22,23)10-15(14)18-9-19(28)16-11-26-7-4-17(16)27-18/h4,7,9,11-15H,2-3,5-6,8,10H2,1H3,(H,27,28)/t12?,13?,14-,15?/m0/s1
InChIKeyCXPKGIDQMQNXKR-YFXXHVASSA-N
MW396.43 g/mol
LogP5.51
Rot. Bonds2

About 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one

2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one (PubChem CID 178021455) has the molecular formula C21H24F4N2O and a molecular weight of 396.43 g/mol. Its IUPAC name is 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one.

Molecular Properties

Compound Name2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one
PubChem CID178021455
Molecular FormulaC21H24F4N2O
Molecular Weight396.43 g/mol
Exact Mass396.18
IUPAC Name2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one
SMILESCC1CC([C@@H]2CCC(F)(F)CC2c2cc(=O)c3cnccc3[nH]2)CCC1(F)F
InChIInChI=1S/C21H24F4N2O/c1-12-8-13(2-6-21(12,24)25)14-3-5-20(22,23)10-15(14)18-9-19(28)16-11-26-7-4-17(16)27-18/h4,7,9,11-15H,2-3,5-6,8,10H2,1H3,(H,27,28)/t12?,13?,14-,15?/m0/s1
InChIKeyCXPKGIDQMQNXKR-YFXXHVASSA-N
XLogP5.51
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one?
The IUPAC name of 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one (CID 178021455) is 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one.
What is the SMILES notation for 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one?
The canonical SMILES for 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one is CC1CC([C@@H]2CCC(F)(F)CC2c2cc(=O)c3cnccc3[nH]2)CCC1(F)F.
What is the InChIKey of 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one?
The InChIKey is CXPKGIDQMQNXKR-YFXXHVASSA-N. The full InChI is InChI=1S/C21H24F4N2O/c1-12-8-13(2-6-21(12,24)25)14-3-5-20(22,23)10-15(14)18-9-19(28)16-11-26-7-4-17(16)27-18/h4,7,9,11-15H,2-3,5-6,8,10H2,1H3,(H,27,28)/t12?,13?,14-,15?/m0/s1.
What are the key properties of 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one?
2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one has a molecular weight of 396.43 g/mol, XLogP of 5.51, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(4,4-difluoro-3-methylcyclohexyl)-5,5-difluorocyclohexyl]-1H-1,6-naphthyridin-4-one is sourced from PubChem (CID 178021455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).