N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

C30H28F3N7OS — CID 89293315

About N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide

N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 89293315) has the molecular formula C30H28F3N7OS and a molecular weight of 591.66 g/mol. Its IUPAC name is N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 89293315
• Molecular Formula: C30H28F3N7OS
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.20
• IUPAC Name: N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: Nc1cc2cc(c1)SNCCCNc1nc(ncc1-c1ccc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CC3)cc1)N2
• InChI: InChI=1S/C30H28F3N7OS/c31-30(32,33)20-4-1-3-19(13-20)29(9-10-29)27(41)38-22-7-5-18(6-8-22)25-17-36-28-39-23-14-21(34)15-24(16-23)42-37-12-2-11-35-26(25)40-28/h1,3-8,13-17,37H,2,9-12,34H2,(H,38,41)(H2,35,36,39,40)
• InChIKey: ANKGOQUNILHERH-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 116.99 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 89293315) is N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is Nc1cc2cc(c1)SNCCCNc1nc(ncc1-c1ccc(NC(=O)C3(c4cccc(C(F)(F)F)c4)CC3)cc1)N2.

What is the InChIKey of N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is ANKGOQUNILHERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7OS/c31-30(32,33)20-4-1-3-19(13-20)29(9-10-29)27(41)38-22-7-5-18(6-8-22)25-17-36-28-39-23-14-21(34)15-24(16-23)42-37-12-2-11-35-26(25)40-28/h1,3-8,13-17,37H,2,9-12,34H2,(H,38,41)(H2,35,36,39,40).

What are the key properties of N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 591.66 g/mol, XLogP of 6.57, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(16-amino-13-thia-2,4,8,12,19-pentazatricyclo[12.3.1.13,7]nonadeca-1(18),3,5,7(19),14,16-hexaen-6-yl)phenyl]-1-[3-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 89293315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).