(3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one

C22H19F3N2O3 — CID 58071991

IUPAC(3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one
SMILESCOc1ccc(-c2cc3ncccc3c(OC[C@H]3CCC(=O)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c1-29-20-7-5-14(10-17(20)22(23,24)25)18-11-19-16(3-2-8-26-19)21(27-18)30-12-13-4-6-15(28)9-13/h2-3,5,7-8,10-11,13H,4,6,9,12H2,1H3/t13-/m0/s1
InChIKeyOZTPKLUDHSDGCP-ZDUSSCGKSA-N
MW416.40 g/mol
LogP5.07
Rot. Bonds5

About (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one

(3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one (PubChem CID 58071991) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one
PubChem CID58071991
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name(3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one
SMILESCOc1ccc(-c2cc3ncccc3c(OC[C@H]3CCC(=O)C3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H19F3N2O3/c1-29-20-7-5-14(10-17(20)22(23,24)25)18-11-19-16(3-2-8-26-19)21(27-18)30-12-13-4-6-15(28)9-13/h2-3,5,7-8,10-11,13H,4,6,9,12H2,1H3/t13-/m0/s1
InChIKeyOZTPKLUDHSDGCP-ZDUSSCGKSA-N
XLogP5.07
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 76687146
(5R)-5-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]-1,3-oxazolidin-2-one
CID 58072003
4-[[7-(4-fluoro-3-methoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 76687103
4-[[7-(4-methoxy-3-propan-2-yloxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 77444763
(4R)-4-[[7-[3-methoxy-4-(oxan-4-ylmethoxy)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072091
(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one
CID 138656104
(4R)-4-[[7-[4-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072029
4-[[7-(3-methoxy-4-pentan-3-yloxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 77444747
(4R)-4-[[7-[3-methoxy-4-[(3R)-oxolan-3-yl]oxyphenyl]-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 58072033
(4R)-4-[(1S)-1-[[7-(3,4-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxy]-2,2,2-trifluoroethyl]pyrrolidin-2-one
CID 58071915
4-[[7-(2,3-dimethoxyphenyl)-1,6-naphthyridin-5-yl]oxymethyl]pyrrolidin-2-one
CID 76687180
7-(3,4-dimethoxyphenyl)-5-prop-2-enoxy-1,6-naphthyridine
CID 66713271

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one?
The IUPAC name of (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one (CID 58071991) is (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one.
What is the SMILES notation for (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one?
The canonical SMILES for (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one is COc1ccc(-c2cc3ncccc3c(OC[C@H]3CCC(=O)C3)n2)cc1C(F)(F)F.
What is the InChIKey of (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one?
The InChIKey is OZTPKLUDHSDGCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-29-20-7-5-14(10-17(20)22(23,24)25)18-11-19-16(3-2-8-26-19)21(27-18)30-12-13-4-6-15(28)9-13/h2-3,5,7-8,10-11,13H,4,6,9,12H2,1H3/t13-/m0/s1.
What are the key properties of (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one?
(3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one has a molecular weight of 416.40 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[7-[4-methoxy-3-(trifluoromethyl)phenyl]-1,6-naphthyridin-5-yl]oxymethyl]cyclopentan-1-one is sourced from PubChem (CID 58071991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).