1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide

C27H36F2N4O2 — CID 24872097

IUPAC1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H36F2N4O2/c1-26(2,3)25-31-21-14-18(24(35)32-13-10-19(16-32)23(34)30-20-5-6-20)4-7-22(21)33(25)15-17-8-11-27(28,29)12-9-17/h4,7,14,17,19-20H,5-6,8-13,15-16H2,1-3H3,(H,30,34)
InChIKeyVLTIZJJKTGZVDO-UHFFFAOYSA-N
MW486.61 g/mol
LogP4.90
Rot. Bonds5

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide (PubChem CID 24872097) has the molecular formula C27H36F2N4O2 and a molecular weight of 486.61 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
PubChem CID24872097
Molecular FormulaC27H36F2N4O2
Molecular Weight486.61 g/mol
Exact Mass486.28
IUPAC Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C27H36F2N4O2/c1-26(2,3)25-31-21-14-18(24(35)32-13-10-19(16-32)23(34)30-20-5-6-20)4-7-22(21)33(25)15-17-8-11-27(28,29)12-9-17/h4,7,14,17,19-20H,5-6,8-13,15-16H2,1-3H3,(H,30,34)
InChIKeyVLTIZJJKTGZVDO-UHFFFAOYSA-N
XLogP4.90
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide (CID 24872097) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide is CC(C)(C)c1nc2cc(C(=O)N3CCC(C(=O)NC4CC4)C3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide?
The InChIKey is VLTIZJJKTGZVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F2N4O2/c1-26(2,3)25-31-21-14-18(24(35)32-13-10-19(16-32)23(34)30-20-5-6-20)4-7-22(21)33(25)15-17-8-11-27(28,29)12-9-17/h4,7,14,17,19-20H,5-6,8-13,15-16H2,1-3H3,(H,30,34).
What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide?
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide has a molecular weight of 486.61 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide is sourced from PubChem (CID 24872097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).