1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol

C22H31F2N3OS — CID 143562021

IUPAC1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
SMILESCC(C)(C)c1nc2cc(SN3CCC(O)C3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N3OS/c1-21(2,3)20-25-18-12-17(29-26-11-8-16(28)14-26)4-5-19(18)27(20)13-15-6-9-22(23,24)10-7-15/h4-5,12,15-16,28H,6-11,13-14H2,1-3H3
InChIKeySXHGFNRQUODXIU-UHFFFAOYSA-N
MW423.57 g/mol
LogP5.23
Rot. Bonds4

About 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol (PubChem CID 143562021) has the molecular formula C22H31F2N3OS and a molecular weight of 423.57 g/mol. Its IUPAC name is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol.

Molecular Properties

Compound Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
PubChem CID143562021
Molecular FormulaC22H31F2N3OS
Molecular Weight423.57 g/mol
Exact Mass423.22
IUPAC Name1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol
SMILESCC(C)(C)c1nc2cc(SN3CCC(O)C3)ccc2n1CC1CCC(F)(F)CC1
InChIInChI=1S/C22H31F2N3OS/c1-21(2,3)20-25-18-12-17(29-26-11-8-16(28)14-26)4-5-19(18)27(20)13-15-6-9-22(23,24)10-7-15/h4-5,12,15-16,28H,6-11,13-14H2,1-3H3
InChIKeySXHGFNRQUODXIU-UHFFFAOYSA-N
XLogP5.23
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylazetidin-3-ol
CID 143562116
2-tert-butyl-1-(oxan-4-ylmethyl)-5-piperidin-1-ylsulfanylbenzimidazole;ethane
CID 143562057
1-[2-tert-butyl-1-(oxan-4-ylmethyl)benzimidazol-5-yl]sulfanyl-N-propan-2-ylpyrrolidine-3-carboxamide;propane
CID 143562045
N-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]ethanesulfonamide;sulfuric acid
CID 24785648
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(dihydroxymethyl)piperidin-1-yl]methanone
CID 163923547
(3S)-1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfonylpyrrolidin-3-amine;hydrochloride
CID 67094319
2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]-N-methyl-N-morpholin-4-ylsulfanylbenzimidazol-5-amine
CID 143204235
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-N-methyl-N-[(1-methyl-1,2-dihydroimidazol-1-ium-3-yl)sulfanyl]benzimidazol-5-amine
CID 143204179
2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]-5-(3,4-dihydropyrazol-2-ylsulfonyl)benzimidazole
CID 162583696
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carbonyl]-N-cyclopropylpyrrolidine-3-carboxamide
CID 24872097
4-[[2-tert-butyl-5-[(2-ethenyl-4-pyridinyl)sulfanyl]benzimidazol-1-yl]methyl]cyclohexan-1-ol
CID 148963738
[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]-[4-(cyclopropylmethylamino)piperidin-1-yl]methanone
CID 24872347

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol?
The IUPAC name of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol (CID 143562021) is 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol.
What is the SMILES notation for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol?
The canonical SMILES for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol is CC(C)(C)c1nc2cc(SN3CCC(O)C3)ccc2n1CC1CCC(F)(F)CC1.
What is the InChIKey of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol?
The InChIKey is SXHGFNRQUODXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F2N3OS/c1-21(2,3)20-25-18-12-17(29-26-11-8-16(28)14-26)4-5-19(18)27(20)13-15-6-9-22(23,24)10-7-15/h4-5,12,15-16,28H,6-11,13-14H2,1-3H3.
What are the key properties of 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol?
1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol has a molecular weight of 423.57 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazol-5-yl]sulfanylpyrrolidin-3-ol is sourced from PubChem (CID 143562021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).