[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol

C41H47N3O3S — CID 58513617

IUPAC[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C3(CO)CCN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)ccc2n1CC1CC1
InChIInChI=1S/C41H47N3O3S/c1-39(2,3)28-38-42-36-27-35(21-22-37(36)44(38)29-31-19-20-31)48(46,47)40(30-45)23-25-43(26-24-40)41(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-18,21-22,27,31,45H,19-20,23-26,28-30H2,1-3H3
InChIKeyPMLRFFLMVTVYKC-UHFFFAOYSA-N
MW661.91 g/mol
LogP7.63
Rot. Bonds10

About [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol

[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol (PubChem CID 58513617) has the molecular formula C41H47N3O3S and a molecular weight of 661.91 g/mol. Its IUPAC name is [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol.

Molecular Properties

Compound Name[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol
PubChem CID58513617
Molecular FormulaC41H47N3O3S
Molecular Weight661.91 g/mol
Exact Mass661.33
IUPAC Name[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)C3(CO)CCN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)ccc2n1CC1CC1
InChIInChI=1S/C41H47N3O3S/c1-39(2,3)28-38-42-36-27-35(21-22-37(36)44(38)29-31-19-20-31)48(46,47)40(30-45)23-25-43(26-24-40)41(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-18,21-22,27,31,45H,19-20,23-26,28-30H2,1-3H3
InChIKeyPMLRFFLMVTVYKC-UHFFFAOYSA-N
XLogP7.63
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.91
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol?
The IUPAC name of [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol (CID 58513617) is [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol.
What is the SMILES notation for [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol?
The canonical SMILES for [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol is CC(C)(C)Cc1nc2cc(S(=O)(=O)C3(CO)CCN(C(c4ccccc4)(c4ccccc4)c4ccccc4)CC3)ccc2n1CC1CC1.
What is the InChIKey of [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol?
The InChIKey is PMLRFFLMVTVYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O3S/c1-39(2,3)28-38-42-36-27-35(21-22-37(36)44(38)29-31-19-20-31)48(46,47)40(30-45)23-25-43(26-24-40)41(32-13-7-4-8-14-32,33-15-9-5-10-16-33)34-17-11-6-12-18-34/h4-18,21-22,27,31,45H,19-20,23-26,28-30H2,1-3H3.
What are the key properties of [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol?
[4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol has a molecular weight of 661.91 g/mol, XLogP of 7.63, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(cyclopropylmethyl)-2-(2,2-dimethylpropyl)benzimidazol-5-yl]sulfonyl-1-tritylpiperidin-4-yl]methanol is sourced from PubChem (CID 58513617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).