(1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

C27H31F3N2O — CID 165413175

IUPAC(1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESCCCN1CCC(C(=O)N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1
InChIInChI=1S/C27H31F3N2O/c1-2-12-31-13-9-19(10-14-31)26(33)32-15-11-21-17-25(32)24-16-20(5-8-23(21)24)18-3-6-22(7-4-18)27(28,29)30/h3-8,16,19,21,25H,2,9-15,17H2,1H3
InChIKeyMBWMKQYVELPZQN-UHFFFAOYSA-N
MW456.55 g/mol
LogP6.26
Rot. Bonds4

About (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone

(1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (PubChem CID 165413175) has the molecular formula C27H31F3N2O and a molecular weight of 456.55 g/mol. Its IUPAC name is (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.

Molecular Properties

Compound Name(1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
PubChem CID165413175
Molecular FormulaC27H31F3N2O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name(1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
SMILESCCCN1CCC(C(=O)N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1
InChIInChI=1S/C27H31F3N2O/c1-2-12-31-13-9-19(10-14-31)26(33)32-15-11-21-17-25(32)24-16-20(5-8-23(21)24)18-3-6-22(7-4-18)27(28,29)30/h3-8,16,19,21,25H,2,9-15,17H2,1H3
InChIKeyMBWMKQYVELPZQN-UHFFFAOYSA-N
XLogP6.26
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-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

Related Compounds

9-Methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 44825872
(1R,8R)-9-methyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 162370613
9-Benzyl-6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-triene
CID 44825885
2-Methoxy-1-[6-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2,4,6-trien-9-yl]ethanone
CID 44825897
[5-(4-Fluorophenyl)-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]-(2-methylphenyl)methanone
CID 44825923
[1-(2-Hydroxyethyl)piperidin-4-yl]-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone
CID 170341190
(1R,8R)-9-(2-phenylethyl)-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 162370614
9-Cyclohexyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 178297936
9-Benzyl-5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-triene
CID 117820878
US20250387403, Example Table1.35
CID 170341178
US20250387403, Example Table1.12
CID 170402719
US20250387403, Example Table1.16
CID 170402950

Frequently Asked Questions

What is the IUPAC name of (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The IUPAC name of (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone (CID 165413175) is (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone.
What is the SMILES notation for (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The canonical SMILES for (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is CCCN1CCC(C(=O)N2CCC3CC2c2cc(-c4ccc(C(F)(F)F)cc4)ccc23)CC1.
What is the InChIKey of (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
The InChIKey is MBWMKQYVELPZQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N2O/c1-2-12-31-13-9-19(10-14-31)26(33)32-15-11-21-17-25(32)24-16-20(5-8-23(21)24)18-3-6-22(7-4-18)27(28,29)30/h3-8,16,19,21,25H,2,9-15,17H2,1H3.
What are the key properties of (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone?
(1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone has a molecular weight of 456.55 g/mol, XLogP of 6.26, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylpiperidin-4-yl)-[5-[4-(trifluoromethyl)phenyl]-9-azatricyclo[6.3.1.02,7]dodeca-2(7),3,5-trien-9-yl]methanone is sourced from PubChem (CID 165413175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).