12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

C29H32F3N3O — CID 90027187

IUPAC12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC1CCC(Oc2ccc3ccc(CCN4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N3O/c1-18-2-8-22(9-3-18)36-27-11-6-20-5-4-19(14-23(20)28(27)29(30,31)32)12-13-35-21-7-10-26(35)24-16-33-17-34-25(24)15-21/h4-6,11,14,16-18,21-22,26H,2-3,7-10,12-13,15H2,1H3
InChIKeyRQLKPYTXPJYODZ-UHFFFAOYSA-N
MW495.59 g/mol
LogP6.91
Rot. Bonds5

About 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene

12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (PubChem CID 90027187) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.

Molecular Properties

Compound Name12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
PubChem CID90027187
Molecular FormulaC29H32F3N3O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
SMILESCC1CCC(Oc2ccc3ccc(CCN4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N3O/c1-18-2-8-22(9-3-18)36-27-11-6-20-5-4-19(14-23(20)28(27)29(30,31)32)12-13-35-21-7-10-26(35)24-16-33-17-34-25(24)15-21/h4-6,11,14,16-18,21-22,26H,2-3,7-10,12-13,15H2,1H3
InChIKeyRQLKPYTXPJYODZ-UHFFFAOYSA-N
XLogP6.91
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 56.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The IUPAC name of 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene (CID 90027187) is 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene.
What is the SMILES notation for 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The canonical SMILES for 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is CC1CCC(Oc2ccc3ccc(CCN4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
The InChIKey is RQLKPYTXPJYODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-18-2-8-22(9-3-18)36-27-11-6-20-5-4-19(14-23(20)28(27)29(30,31)32)12-13-35-21-7-10-26(35)24-16-33-17-34-25(24)15-21/h4-6,11,14,16-18,21-22,26H,2-3,7-10,12-13,15H2,1H3.
What are the key properties of 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene?
12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene has a molecular weight of 495.59 g/mol, XLogP of 6.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[7-(4-methylcyclohexyl)oxy-8-(trifluoromethyl)naphthalen-2-yl]ethyl]-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene is sourced from PubChem (CID 90027187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).