(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide

C27H38F2N4O3S — CID 23659129

About (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide

(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide (PubChem CID 23659129) has the molecular formula C27H38F2N4O3S and a molecular weight of 536.69 g/mol. Its IUPAC name is (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
• PubChem CID: 23659129
• Molecular Formula: C27H38F2N4O3S
• Molecular Weight: 536.69 g/mol
• Exact Mass: 536.26
• IUPAC Name: (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide
• SMILES: CC(C)(C)c1nc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1
• InChI: InChI=1S/C27H38F2N4O3S/c1-26(2,3)25-31-22-15-21(8-9-23(22)33(25)16-18-10-12-27(28,29)13-11-18)37(35,36)32-14-4-5-19(17-32)24(34)30-20-6-7-20/h8-9,15,18-20H,4-7,10-14,16-17H2,1-3H3,(H,30,34)/t19-/m0/s1
• InChIKey: QSUATOPSUAJBDC-IBGZPJMESA-N
• XLogP: 4.84
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide?

The IUPAC name of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide (CID 23659129) is (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide is CC(C)(C)c1nc2cc(S(=O)(=O)N3CCC[C@H](C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.

What is the InChIKey of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide?

The InChIKey is QSUATOPSUAJBDC-IBGZPJMESA-N. The full InChI is InChI=1S/C27H38F2N4O3S/c1-26(2,3)25-31-22-15-21(8-9-23(22)33(25)16-18-10-12-27(28,29)13-11-18)37(35,36)32-14-4-5-19(17-32)24(34)30-20-6-7-20/h8-9,15,18-20H,4-7,10-14,16-17H2,1-3H3,(H,30,34)/t19-/m0/s1.

What are the key properties of (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide?

(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide has a molecular weight of 536.69 g/mol, XLogP of 4.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-cyclopropylpiperidine-3-carboxamide is sourced from PubChem (CID 23659129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).