[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone

C25H35F2N3O3 — CID 163923547

IUPAC[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(O)O)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C25H35F2N3O3/c1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h4-5,14,16-17,22,32-33H,6-13,15H2,1-3H3
InChIKeyRCMNMIYOYXPUHE-UHFFFAOYSA-N
MW463.57 g/mol
LogP4.32
Rot. Bonds4

About [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone

[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone (PubChem CID 163923547) has the molecular formula C25H35F2N3O3 and a molecular weight of 463.57 g/mol. Its IUPAC name is [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
PubChem CID163923547
Molecular FormulaC25H35F2N3O3
Molecular Weight463.57 g/mol
Exact Mass463.26
IUPAC Name[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
SMILESCC(C)(C)c1nc2cc(C(=O)N3CCC(C(O)O)CC3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C25H35F2N3O3/c1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h4-5,14,16-17,22,32-33H,6-13,15H2,1-3H3
InChIKeyRCMNMIYOYXPUHE-UHFFFAOYSA-N
XLogP4.32
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 24872347
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 24872097
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 158100604
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-(5-methyl-1,2-oxazol-3-yl)piperidine-4-carboxamide;1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]piperidine-4-carboxylic acid
CID 160883714
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
1-[2-tert-butyl-1-(cyclohexylmethyl)benzimidazol-5-yl]ethanone
CID 142973004
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]-(1,2-oxazolidin-2-yl)methanone
CID 11257254
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
CID 143562021
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696
4-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonyl-N-methylmorpholine-2-carboxamide
CID 71164468
2-tert-butyl-1-(oxepan-4-ylmethyl)benzimidazole-5-carboxylic acid
CID 142972998

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone (CID 163923547) is [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone is CC(C)(C)c1nc2cc(C(=O)N3CCC(C(O)O)CC3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone?
The InChIKey is RCMNMIYOYXPUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N3O3/c1-24(2,3)23-28-19-14-18(21(31)29-12-8-17(9-13-29)22(32)33)4-5-20(19)30(23)15-16-6-10-25(26,27)11-7-16/h4-5,14,16-17,22,32-33H,6-13,15H2,1-3H3.
What are the key properties of [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone?
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone has a molecular weight of 463.57 g/mol, XLogP of 4.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 163923547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).