3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

C38H33F3N2 — CID 168734014

About 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (PubChem CID 168734014) has the molecular formula C38H33F3N2 and a molecular weight of 574.69 g/mol. Its IUPAC name is 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

Molecular Properties

• Compound Name: 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
• PubChem CID: 168734014
• Molecular Formula: C38H33F3N2
• Molecular Weight: 574.69 g/mol
• Exact Mass: 574.26
• IUPAC Name: 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
• SMILES: CC(C)(Cc1cccc2c1c1cccc3c4ccnc(-c5cc(C6CCCCC6)c6ccccc6c5)c4n2c31)C(F)(F)F
• InChI: InChI=1S/C38H33F3N2/c1-37(2,38(39,40)41)22-25-13-8-17-32-33(25)30-16-9-15-28-29-18-19-42-34(36(29)43(32)35(28)30)26-20-24-12-6-7-14-27(24)31(21-26)23-10-4-3-5-11-23/h6-9,12-21,23H,3-5,10-11,22H2,1-2H3
• InChIKey: OLCVXKUDFXKFLN-UHFFFAOYSA-N
• XLogP: 11.23
• TPSA: 17.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.69
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The IUPAC name of 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (CID 168734014) is 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

What is the SMILES notation for 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The canonical SMILES for 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is CC(C)(Cc1cccc2c1c1cccc3c4ccnc(-c5cc(C6CCCCC6)c6ccccc6c5)c4n2c31)C(F)(F)F.

What is the InChIKey of 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The InChIKey is OLCVXKUDFXKFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33F3N2/c1-37(2,38(39,40)41)22-25-13-8-17-32-33(25)30-16-9-15-28-29-18-19-42-34(36(29)43(32)35(28)30)26-20-24-12-6-7-14-27(24)31(21-26)23-10-4-3-5-11-23/h6-9,12-21,23H,3-5,10-11,22H2,1-2H3.

What are the key properties of 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene has a molecular weight of 574.69 g/mol, XLogP of 11.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-cyclohexylnaphthalen-2-yl)-14-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,4-diazapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 168734014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).