3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide

C33H29F3N4OS — CID 143615929

About 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide

3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide (PubChem CID 143615929) has the molecular formula C33H29F3N4OS and a molecular weight of 586.68 g/mol. Its IUPAC name is 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide.

Molecular Properties

• Compound Name: 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide
• PubChem CID: 143615929
• Molecular Formula: C33H29F3N4OS
• Molecular Weight: 586.68 g/mol
• Exact Mass: 586.20
• IUPAC Name: 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide
• SMILES: NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1c-3ccc2nc(-c3cccc(SC(F)(F)F)c3)ccc12
• InChI: InChI=1S/C33H29F3N4OS/c34-33(35,36)42-22-8-4-7-20(17-22)26-13-11-23-27(39-26)14-12-25-30(23)38-15-16-40-28-18-21(32(37)41)9-10-24(28)29(31(25)40)19-5-2-1-3-6-19/h4,7-14,17-19,38H,1-3,5-6,15-16H2,(H2,37,41)
• InChIKey: ATZQYPJCQCPAEP-UHFFFAOYSA-N
• XLogP: 8.71
• TPSA: 72.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.68
LogP ≤ 5	8.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide?

The IUPAC name of 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide (CID 143615929) is 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide.

What is the SMILES notation for 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide?

The canonical SMILES for 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide is NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCNc1c-3ccc2nc(-c3cccc(SC(F)(F)F)c3)ccc12.

What is the InChIKey of 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide?

The InChIKey is ATZQYPJCQCPAEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4OS/c34-33(35,36)42-22-8-4-7-20(17-22)26-13-11-23-27(39-26)14-12-25-30(23)38-15-16-40-28-18-21(32(37)41)9-10-24(28)29(31(25)40)19-5-2-1-3-6-19/h4,7-14,17-19,38H,1-3,5-6,15-16H2,(H2,37,41).

What are the key properties of 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide?

3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide has a molecular weight of 586.68 g/mol, XLogP of 8.71, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-cyclohexyl-18-[3-(trifluoromethylsulfanyl)phenyl]-10,13,19-triazapentacyclo[12.8.0.02,10.04,9.015,20]docosa-1(14),2,4(9),5,7,15(20),16,18,21-nonaene-7-carboxamide is sourced from PubChem (CID 143615929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).