12-[1-[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 118255512

IUPAC12-[1-[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(C(C)N4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N3O/c1-17-3-9-22(10-4-17)36-27-12-7-19-5-6-20(13-23(19)28(27)29(30,31)32)18(2)35-21-8-11-26(35)24-15-33-16-34-25(24)14-21/h5-7,12-13,15-18,21-22,26H,3-4,8-11,14H2,1-2H3
InChIKeyJLVDDBFILSAQCV-UHFFFAOYSA-N
MW495.59 g/mol
LogP7.43
Rot. Bonds4

About 12-[1-[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-[1-[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 118255512) has the molecular formula C29H32F3N3O and a molecular weight of 495.59 g/mol. Its IUPAC name is 12-[1-[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-[1-[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 CID118255512
Molecular FormulaC29H32F3N3O
Molecular Weight495.59 g/mol
Exact Mass495.25
IUPAC Name12-[1-[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(C(C)N4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1
InChIInChI=1S/C29H32F3N3O/c1-17-3-9-22(10-4-17)36-27-12-7-19-5-6-20(13-23(19)28(27)29(30,31)32)18(2)35-21-8-11-26(35)24-15-33-16-34-25(24)14-21/h5-7,12-13,15-18,21-22,26H,3-4,8-11,14H2,1-2H3
InChIKeyJLVDDBFILSAQCV-UHFFFAOYSA-N
XLogP7.43
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.59
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-[1-[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-[1-[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-[1-[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 118255512) is 12-[1-[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-[1-[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-[1-[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(C(C)N4C5CCC4c4cncnc4C5)cc3c2C(F)(F)F)CC1.
What is the InChIKey of 12-[1-[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 JLVDDBFILSAQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O/c1-17-3-9-22(10-4-17)36-27-12-7-19-5-6-20(13-23(19)28(27)29(30,31)32)18(2)35-21-8-11-26(35)24-15-33-16-34-25(24)14-21/h5-7,12-13,15-18,21-22,26H,3-4,8-11,14H2,1-2H3.
What are the key properties of 12-[1-[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-[1-[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 7.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1-[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 118255512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).