N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

C30H26F6N4O3S — CID 153301544

About N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide

N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (PubChem CID 153301544) has the molecular formula C30H26F6N4O3S and a molecular weight of 636.62 g/mol. Its IUPAC name is N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• PubChem CID: 153301544
• Molecular Formula: C30H26F6N4O3S
• Molecular Weight: 636.62 g/mol
• Exact Mass: 636.16
• IUPAC Name: N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide
• SMILES: O=C(C1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1cc2[nH]ncc2cc1F
• InChI: InChI=1S/C30H26F6N4O3S/c31-20-12-19-14-37-38-21(19)13-23(20)39(15-16-6-8-18(9-7-16)17-4-2-1-3-5-17)30(41)22-10-11-40(22)44(42,43)29-27(35)25(33)24(32)26(34)28(29)36/h6-9,12-14,17,22H,1-5,10-11,15H2,(H,37,38)
• InChIKey: NTFPDUXSSJGZHV-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 86.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.62
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The IUPAC name of N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide (CID 153301544) is N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide.

What is the SMILES notation for N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The canonical SMILES for N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is O=C(C1CCN1S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)N(Cc1ccc(C2CCCCC2)cc1)c1cc2[nH]ncc2cc1F.

What is the InChIKey of N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

The InChIKey is NTFPDUXSSJGZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F6N4O3S/c31-20-12-19-14-37-38-21(19)13-23(20)39(15-16-6-8-18(9-7-16)17-4-2-1-3-5-17)30(41)22-10-11-40(22)44(42,43)29-27(35)25(33)24(32)26(34)28(29)36/h6-9,12-14,17,22H,1-5,10-11,15H2,(H,37,38).

What are the key properties of N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide?

N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide has a molecular weight of 636.62 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-cyclohexylphenyl)methyl]-N-(5-fluoro-1H-indazol-6-yl)-1-(2,3,4,5,6-pentafluorophenyl)sulfonylazetidine-2-carboxamide is sourced from PubChem (CID 153301544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).