(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

C20H25F3N2O — CID 144510604

IUPAC(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCCC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C20H25F3N2O/c1-2-13-8-15-4-3-6-19(15,10-13)18(26)25-7-5-17-14(12-25)9-16(11-24-17)20(21,22)23/h9,11,13,15H,2-8,10,12H2,1H3
InChIKeyAARLRNJZOBKHSM-UHFFFAOYSA-N
MW366.43 g/mol
LogP4.59
Rot. Bonds2

About (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone

(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (PubChem CID 144510604) has the molecular formula C20H25F3N2O and a molecular weight of 366.43 g/mol. Its IUPAC name is (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.

Molecular Properties

Compound Name(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
PubChem CID144510604
Molecular FormulaC20H25F3N2O
Molecular Weight366.43 g/mol
Exact Mass366.19
IUPAC Name(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
SMILESCCC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1
InChIInChI=1S/C20H25F3N2O/c1-2-13-8-15-4-3-6-19(15,10-13)18(26)25-7-5-17-14(12-25)9-16(11-24-17)20(21,22)23/h9,11,13,15H,2-8,10,12H2,1H3
InChIKeyAARLRNJZOBKHSM-UHFFFAOYSA-N
XLogP4.59
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.43
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone 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 (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The IUPAC name of (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone (CID 144510604) is (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone.
What is the SMILES notation for (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The canonical SMILES for (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is CCC1CC2CCCC2(C(=O)N2CCc3ncc(C(F)(F)F)cc3C2)C1.
What is the InChIKey of (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
The InChIKey is AARLRNJZOBKHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O/c1-2-13-8-15-4-3-6-19(15,10-13)18(26)25-7-5-17-14(12-25)9-16(11-24-17)20(21,22)23/h9,11,13,15H,2-8,10,12H2,1H3.
What are the key properties of (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone?
(2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone has a molecular weight of 366.43 g/mol, XLogP of 4.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2,3,4,5,6,6a-hexahydro-1H-pentalen-3a-yl)-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone is sourced from PubChem (CID 144510604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).