3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene

C29H29F4N3O2 — CID 176552746

IUPAC3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene
SMILESCc1ccc2cc(C3CCCCC3)c(=O)n(Cc3ncccc3OC(F)(F)F)c2n1.Cc1cccc(F)c1
InChIInChI=1S/C22H22F3N3O2.C7H7F/c1-14-9-10-16-12-17(15-6-3-2-4-7-15)21(29)28(20(16)27-14)13-18-19(8-5-11-26-18)30-22(23,24)25;1-6-3-2-4-7(8)5-6/h5,8-12,15H,2-4,6-7,13H2,1H3;2-5H,1H3
InChIKeyZEQVGVPUEFYLMT-UHFFFAOYSA-N
MW527.56 g/mol
LogP7.23
Rot. Bonds4

About 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene

3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene (PubChem CID 176552746) has the molecular formula C29H29F4N3O2 and a molecular weight of 527.56 g/mol. Its IUPAC name is 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene.

Molecular Properties

Compound Name3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene
PubChem CID176552746
Molecular FormulaC29H29F4N3O2
Molecular Weight527.56 g/mol
Exact Mass527.22
IUPAC Name3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene
SMILESCc1ccc2cc(C3CCCCC3)c(=O)n(Cc3ncccc3OC(F)(F)F)c2n1.Cc1cccc(F)c1
InChIInChI=1S/C22H22F3N3O2.C7H7F/c1-14-9-10-16-12-17(15-6-3-2-4-7-15)21(29)28(20(16)27-14)13-18-19(8-5-11-26-18)30-22(23,24)25;1-6-3-2-4-7(8)5-6/h5,8-12,15H,2-4,6-7,13H2,1H3;2-5H,1H3
InChIKeyZEQVGVPUEFYLMT-UHFFFAOYSA-N
XLogP7.23
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.56
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene?
The IUPAC name of 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene (CID 176552746) is 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene.
What is the SMILES notation for 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene?
The canonical SMILES for 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene is Cc1ccc2cc(C3CCCCC3)c(=O)n(Cc3ncccc3OC(F)(F)F)c2n1.Cc1cccc(F)c1.
What is the InChIKey of 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene?
The InChIKey is ZEQVGVPUEFYLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2.C7H7F/c1-14-9-10-16-12-17(15-6-3-2-4-7-15)21(29)28(20(16)27-14)13-18-19(8-5-11-26-18)30-22(23,24)25;1-6-3-2-4-7(8)5-6/h5,8-12,15H,2-4,6-7,13H2,1H3;2-5H,1H3.
What are the key properties of 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene?
3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene has a molecular weight of 527.56 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-7-methyl-1-[[3-(trifluoromethoxy)-2-pyridinyl]methyl]-1,8-naphthyridin-2-one;1-fluoro-3-methylbenzene is sourced from PubChem (CID 176552746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).