2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

C22H24F5N3O2 — CID 178021151

IUPAC2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(C3CC(F)(F)CC[C@H]3C3CCC(C(F)(F)F)CC3)cc(=O)c12
InChIInChI=1S/C22H24F5N3O2/c23-21(24)7-5-13(11-1-3-12(4-2-11)22(25,26)27)14(10-21)16-9-17(31)18-15(30-16)6-8-29-19(18)20(28)32/h6,8-9,11-14H,1-5,7,10H2,(H2,28,32)(H,30,31)/t11?,12?,13-,14?/m0/s1
InChIKeyWELYBTQTAUVADJ-RFPFOJJUSA-N
MW457.44 g/mol
LogP4.91
Rot. Bonds3

About 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide

2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 178021151) has the molecular formula C22H24F5N3O2 and a molecular weight of 457.44 g/mol. Its IUPAC name is 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID178021151
Molecular FormulaC22H24F5N3O2
Molecular Weight457.44 g/mol
Exact Mass457.18
IUPAC Name2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESNC(=O)c1nccc2[nH]c(C3CC(F)(F)CC[C@H]3C3CCC(C(F)(F)F)CC3)cc(=O)c12
InChIInChI=1S/C22H24F5N3O2/c23-21(24)7-5-13(11-1-3-12(4-2-11)22(25,26)27)14(10-21)16-9-17(31)18-15(30-16)6-8-29-19(18)20(28)32/h6,8-9,11-14H,1-5,7,10H2,(H2,28,32)(H,30,31)/t11?,12?,13-,14?/m0/s1
InChIKeyWELYBTQTAUVADJ-RFPFOJJUSA-N
XLogP4.91
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 178021151) is 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is NC(=O)c1nccc2[nH]c(C3CC(F)(F)CC[C@H]3C3CCC(C(F)(F)F)CC3)cc(=O)c12.
What is the InChIKey of 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is WELYBTQTAUVADJ-RFPFOJJUSA-N. The full InChI is InChI=1S/C22H24F5N3O2/c23-21(24)7-5-13(11-1-3-12(4-2-11)22(25,26)27)14(10-21)16-9-17(31)18-15(30-16)6-8-29-19(18)20(28)32/h6,8-9,11-14H,1-5,7,10H2,(H2,28,32)(H,30,31)/t11?,12?,13-,14?/m0/s1.
What are the key properties of 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide?
2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 457.44 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 2-[(2S)-5,5-difluoro-2-[4-(trifluoromethyl)cyclohexyl]cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 178021151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).