(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one

C24H23F3N2O4 — CID 138656104

IUPAC(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one
SMILESCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CCCC(=O)C3)n2)ccc1OC(F)(F)F
InChIInChI=1S/C24H23F3N2O4/c1-14(15-5-3-6-17(30)11-15)32-23-18-7-4-10-28-20(18)13-19(29-23)16-8-9-21(22(12-16)31-2)33-24(25,26)27/h4,7-10,12-15H,3,5-6,11H2,1-2H3/t14-,15+/m1/s1
InChIKeyGELXCSKDYDGKOP-CABCVRRESA-N
MW460.45 g/mol
LogP5.73
Rot. Bonds6

About (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one

(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one (PubChem CID 138656104) has the molecular formula C24H23F3N2O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one
PubChem CID138656104
Molecular FormulaC24H23F3N2O4
Molecular Weight460.45 g/mol
Exact Mass460.16
IUPAC Name(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one
SMILESCOc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CCCC(=O)C3)n2)ccc1OC(F)(F)F
InChIInChI=1S/C24H23F3N2O4/c1-14(15-5-3-6-17(30)11-15)32-23-18-7-4-10-28-20(18)13-19(29-23)16-8-9-21(22(12-16)31-2)33-24(25,26)27/h4,7-10,12-15H,3,5-6,11H2,1-2H3/t14-,15+/m1/s1
InChIKeyGELXCSKDYDGKOP-CABCVRRESA-N
XLogP5.73
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.45
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one?
The IUPAC name of (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one (CID 138656104) is (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one.
What is the SMILES notation for (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one?
The canonical SMILES for (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one is COc1cc(-c2cc3ncccc3c(O[C@H](C)[C@H]3CCCC(=O)C3)n2)ccc1OC(F)(F)F.
What is the InChIKey of (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one?
The InChIKey is GELXCSKDYDGKOP-CABCVRRESA-N. The full InChI is InChI=1S/C24H23F3N2O4/c1-14(15-5-3-6-17(30)11-15)32-23-18-7-4-10-28-20(18)13-19(29-23)16-8-9-21(22(12-16)31-2)33-24(25,26)27/h4,7-10,12-15H,3,5-6,11H2,1-2H3/t14-,15+/m1/s1.
What are the key properties of (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one?
(3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one has a molecular weight of 460.45 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1R)-1-[[7-[3-methoxy-4-(trifluoromethoxy)phenyl]-1,6-naphthyridin-5-yl]oxy]ethyl]cyclohexan-1-one is sourced from PubChem (CID 138656104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).