1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide

C49H61F4N5O5 — CID 177192630

IUPAC1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC.CC(C)C.COc1c(C)ccc(F)c1F.COc1c(C2CCCCC2)ccc(F)c1F.NC(=O)c1nccc2[nH]ccc(=O)c12.O=c1cc(C2CCCC2)[nH]c2ccncc12
InChIInChI=1S/C13H16F2O.C13H14N2O.C9H7N3O2.C8H8F2O.C4H10.C2H6/c1-16-13-10(7-8-11(14)12(13)15)9-5-3-2-4-6-9;16-13-7-12(9-3-1-2-4-9)15-11-5-6-14-8-10(11)13;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13;1-5-3-4-6(9)7(10)8(5)11-2;1-4(2)3;1-2/h7-9H,2-6H2,1H3;5-9H,1-4H2,(H,15,16);1-4H,(H2,10,14)(H,11,13);3-4H,1-2H3;4H,1-3H3;1-2H3
InChIKeyLYVLUSNFLGOUDI-UHFFFAOYSA-N
MW876.05 g/mol
LogP11.59
Rot. Bonds5

About 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide

1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide (PubChem CID 177192630) has the molecular formula C49H61F4N5O5 and a molecular weight of 876.05 g/mol. Its IUPAC name is 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide.

Molecular Properties

Compound Name1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
PubChem CID177192630
Molecular FormulaC49H61F4N5O5
Molecular Weight876.05 g/mol
Exact Mass875.46
IUPAC Name1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
SMILESCC.CC(C)C.COc1c(C)ccc(F)c1F.COc1c(C2CCCCC2)ccc(F)c1F.NC(=O)c1nccc2[nH]ccc(=O)c12.O=c1cc(C2CCCC2)[nH]c2ccncc12
InChIInChI=1S/C13H16F2O.C13H14N2O.C9H7N3O2.C8H8F2O.C4H10.C2H6/c1-16-13-10(7-8-11(14)12(13)15)9-5-3-2-4-6-9;16-13-7-12(9-3-1-2-4-9)15-11-5-6-14-8-10(11)13;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13;1-5-3-4-6(9)7(10)8(5)11-2;1-4(2)3;1-2/h7-9H,2-6H2,1H3;5-9H,1-4H2,(H,15,16);1-4H,(H2,10,14)(H,11,13);3-4H,1-2H3;4H,1-3H3;1-2H3
InChIKeyLYVLUSNFLGOUDI-UHFFFAOYSA-N
XLogP11.59
TPSA153.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.05
LogP ≤ 511.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,4-difluoro-2-methoxyphenyl)-7,7-difluorobicyclo[4.1.0]heptane;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193345
2-[(5S)-2-(3,4-difluoro-2-methoxyphenyl)-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193271
9-(3,4-difluoro-2-methoxyphenyl)spiro[4.5]decane;1H-1,6-naphthyridin-4-one
CID 178085753
2-[2-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethylcyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085714
2-[(1R,2R,4R)-4-tert-butyl-2-(3,4-difluoro-2-methoxyphenyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085430
2-[(1R,2R,5R)-2-(3,4-difluoro-2-methoxyphenyl)-5-methyl-5-(trifluoromethyl)cyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085739
2-[(3S,4R)-2-(3,4-difluoro-2-methoxyphenyl)-3,4-dimethyl-4-(trifluoromethyl)cyclopentyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 178085569
2-[(2S,3R)-3-(3,4-difluoro-2-methoxyphenyl)-2,3-dihydro-1-benzofuran-2-yl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 176996397
4-fluoro-2-methoxy-1-(3-methylcyclohexyl)benzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193205
2-cyclopropyl-1-(4,4-difluorocyclohexyl)-4-fluorobenzene;4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177193213
2-[(1S)-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide;2,3-difluorophenol
CID 177193245
1,2-difluoro-3-methylbenzene;2-[(1S,4R)-4-ethyl-3,3-difluorocyclohexyl]-4-oxo-1H-1,6-naphthyridine-5-carboxamide
CID 177192813

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The IUPAC name of 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide (CID 177192630) is 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide.
What is the SMILES notation for 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The canonical SMILES for 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide is CC.CC(C)C.COc1c(C)ccc(F)c1F.COc1c(C2CCCCC2)ccc(F)c1F.NC(=O)c1nccc2[nH]ccc(=O)c12.O=c1cc(C2CCCC2)[nH]c2ccncc12.
What is the InChIKey of 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
The InChIKey is LYVLUSNFLGOUDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O.C13H14N2O.C9H7N3O2.C8H8F2O.C4H10.C2H6/c1-16-13-10(7-8-11(14)12(13)15)9-5-3-2-4-6-9;16-13-7-12(9-3-1-2-4-9)15-11-5-6-14-8-10(11)13;10-9(14)8-7-5(1-3-12-8)11-4-2-6(7)13;1-5-3-4-6(9)7(10)8(5)11-2;1-4(2)3;1-2/h7-9H,2-6H2,1H3;5-9H,1-4H2,(H,15,16);1-4H,(H2,10,14)(H,11,13);3-4H,1-2H3;4H,1-3H3;1-2H3.
What are the key properties of 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide?
1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide has a molecular weight of 876.05 g/mol, XLogP of 11.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3,4-difluoro-2-methoxybenzene;2-cyclopentyl-1H-1,6-naphthyridin-4-one;1,2-difluoro-3-methoxy-4-methylbenzene;ethane;2-methylpropane;4-oxo-1H-1,6-naphthyridine-5-carboxamide is sourced from PubChem (CID 177192630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).