4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide

C28H42F2N6OS — CID 143204276

About 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide

4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide (PubChem CID 143204276) has the molecular formula C28H42F2N6OS and a molecular weight of 548.75 g/mol. Its IUPAC name is 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
• PubChem CID: 143204276
• Molecular Formula: C28H42F2N6OS
• Molecular Weight: 548.75 g/mol
• Exact Mass: 548.31
• IUPAC Name: 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
• SMILES: CN(SN1CCN(C(=O)NC2CC2)CC1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCC(F)(F)CC1
• InChI: InChI=1S/C28H42F2N6OS/c1-27(2,3)25-32-23-18-22(9-10-24(23)36(25)19-20-6-5-12-28(29,30)13-11-20)33(4)38-35-16-14-34(15-17-35)26(37)31-21-7-8-21/h9-10,18,20-21H,5-8,11-17,19H2,1-4H3,(H,31,37)
• InChIKey: PAGULHUAUQECHO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 56.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.75
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide?

The IUPAC name of 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide (CID 143204276) is 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide.

What is the SMILES notation for 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide?

The canonical SMILES for 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide is CN(SN1CCN(C(=O)NC2CC2)CC1)c1ccc2c(c1)nc(C(C)(C)C)n2CC1CCCC(F)(F)CC1.

What is the InChIKey of 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide?

The InChIKey is PAGULHUAUQECHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42F2N6OS/c1-27(2,3)25-32-23-18-22(9-10-24(23)36(25)19-20-6-5-12-28(29,30)13-11-20)33(4)38-35-16-14-34(15-17-35)26(37)31-21-7-8-21/h9-10,18,20-21H,5-8,11-17,19H2,1-4H3,(H,31,37).

What are the key properties of 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide?

4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide has a molecular weight of 548.75 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide is sourced from PubChem (CID 143204276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).