4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H27F4N3O2 — CID 178021555

About 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide

4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021555) has the molecular formula C22H27F4N3O2 and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

• Compound Name: 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
• PubChem CID: 178021555
• Molecular Formula: C22H27F4N3O2
• Molecular Weight: 441.47 g/mol
• Exact Mass: 441.20
• IUPAC Name: 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
• SMILES: FC(F)[C@H]1CCCC(C2CCC(F)(F)CC2)C1.NC(=O)c1nccc2[nH]ccc(=O)c12
• InChI: InChI=1S/C13H20F4.C9H7N3O2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13(16,17)7-5-9;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h9-12H,1-8H2;1-4H,(H2,10,14)(H,11,13)/t10?,11-;/m0./s1
• InChIKey: FSEUYABIWQSTQM-GQNCZFCYSA-N
• XLogP: 4.91
• TPSA: 88.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	441.47
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The IUPAC name of 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021555) is 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

What is the SMILES notation for 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The canonical SMILES for 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide is FC(F)[C@H]1CCCC(C2CCC(F)(F)CC2)C1.NC(=O)c1nccc2[nH]ccc(=O)c12.

What is the InChIKey of 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

The InChIKey is FSEUYABIWQSTQM-GQNCZFCYSA-N. The full InChI is InChI=1S/C13H20F4.C9H7N3O2/c14-12(15)11-3-1-2-10(8-11)9-4-6-13(16,17)7-5-9;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13/h9-12H,1-8H2;1-4H,(H2,10,14)(H,11,13)/t10?,11-;/m0./s1.

What are the key properties of 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?

4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 441.47 g/mol, XLogP of 4.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3S)-3-(difluoromethyl)cyclohexyl]-1,1-difluorocyclohexane;4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).