3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide

C32H33F4N3O3S — CID 166977197

About 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide

3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide (PubChem CID 166977197) has the molecular formula C32H33F4N3O3S and a molecular weight of 615.69 g/mol. Its IUPAC name is 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide.

Molecular Properties

• Compound Name: 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide
• PubChem CID: 166977197
• Molecular Formula: C32H33F4N3O3S
• Molecular Weight: 615.69 g/mol
• Exact Mass: 615.22
• IUPAC Name: 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide
• SMILES: C=CC(CCCCN(C(=O)C12CC(F)(C1)C2)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1)c1ccc(C(F)(F)F)cn1
• InChI: InChI=1S/C32H33F4N3O3S/c1-3-22(28-15-12-25(18-37-28)32(34,35)36)7-4-5-16-39(29(40)30-19-31(33,20-30)21-30)27-9-6-8-24(17-27)23-10-13-26(14-11-23)38-43(2,41)42/h3,6,8-15,17-18,22,38H,1,4-5,7,16,19-21H2,2H3
• InChIKey: FCZXOPFXOBIGME-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 79.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.69
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide?

The IUPAC name of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide (CID 166977197) is 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide.

What is the SMILES notation for 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide?

The canonical SMILES for 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide is C=CC(CCCCN(C(=O)C12CC(F)(C1)C2)c1cccc(-c2ccc(NS(C)(=O)=O)cc2)c1)c1ccc(C(F)(F)F)cn1.

What is the InChIKey of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide?

The InChIKey is FCZXOPFXOBIGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F4N3O3S/c1-3-22(28-15-12-25(18-37-28)32(34,35)36)7-4-5-16-39(29(40)30-19-31(33,20-30)21-30)27-9-6-8-24(17-27)23-10-13-26(14-11-23)38-43(2,41)42/h3,6,8-15,17-18,22,38H,1,4-5,7,16,19-21H2,2H3.

What are the key properties of 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide?

3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide has a molecular weight of 615.69 g/mol, XLogP of 7.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoro-N-[3-[4-(methanesulfonamido)phenyl]phenyl]-N-[5-[5-(trifluoromethyl)-2-pyridinyl]hept-6-enyl]bicyclo[1.1.1]pentane-1-carboxamide is sourced from PubChem (CID 166977197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).