4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide

C28H27F3N4O3S — CID 90216808

About 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide

4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide (PubChem CID 90216808) has the molecular formula C28H27F3N4O3S and a molecular weight of 556.61 g/mol. Its IUPAC name is 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
• PubChem CID: 90216808
• Molecular Formula: C28H27F3N4O3S
• Molecular Weight: 556.61 g/mol
• Exact Mass: 556.18
• IUPAC Name: 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide
• SMILES: O=C(N[C@@H](c1ccccc1)C(F)(F)F)C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1
• InChI: InChI=1S/C28H27F3N4O3S/c29-28(30,31)25(18-7-3-1-4-8-18)34-27(36)20-11-13-21(14-12-20)35-39(37,38)22-15-16-23-24(17-22)33-26(32-23)19-9-5-2-6-10-19/h1-10,15-17,20-21,25,35H,11-14H2,(H,32,33)(H,34,36)/t20?,21?,25-/m0/s1
• InChIKey: UPIYMPHJPFIHCT-BAWHURIHSA-N
• XLogP: 5.49
• TPSA: 103.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.61
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide?

The IUPAC name of 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide (CID 90216808) is 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide.

What is the SMILES notation for 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide?

The canonical SMILES for 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide is O=C(N[C@@H](c1ccccc1)C(F)(F)F)C1CCC(NS(=O)(=O)c2ccc3nc(-c4ccccc4)[nH]c3c2)CC1.

What is the InChIKey of 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide?

The InChIKey is UPIYMPHJPFIHCT-BAWHURIHSA-N. The full InChI is InChI=1S/C28H27F3N4O3S/c29-28(30,31)25(18-7-3-1-4-8-18)34-27(36)20-11-13-21(14-12-20)35-39(37,38)22-15-16-23-24(17-22)33-26(32-23)19-9-5-2-6-10-19/h1-10,15-17,20-21,25,35H,11-14H2,(H,32,33)(H,34,36)/t20?,21?,25-/m0/s1.

What are the key properties of 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide?

4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide has a molecular weight of 556.61 g/mol, XLogP of 5.49, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2-phenyl-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1S)-2,2,2-trifluoro-1-phenylethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 90216808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).