4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol

C30H28Cl2F3N3O3S — CID 126616250

IUPAC4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
SMILESO=S(=O)(N1CCC(O)(Cn2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C30H28Cl2F3N3O3S/c31-23-8-3-19(4-9-23)27(20-5-10-24(32)11-6-20)22-7-12-25-26(17-22)38(28(36-25)21-1-2-21)18-29(39)13-15-37(16-14-29)42(40,41)30(33,34)35/h3-12,17,21,27,39H,1-2,13-16,18H2
InChIKeyPCJJUXSVLDKOHM-UHFFFAOYSA-N
MW638.54 g/mol
LogP7.08
Rot. Bonds7

About 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol

4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol (PubChem CID 126616250) has the molecular formula C30H28Cl2F3N3O3S and a molecular weight of 638.54 g/mol. Its IUPAC name is 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol.

Molecular Properties

Compound Name4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
PubChem CID126616250
Molecular FormulaC30H28Cl2F3N3O3S
Molecular Weight638.54 g/mol
Exact Mass637.12
IUPAC Name4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol
SMILESO=S(=O)(N1CCC(O)(Cn2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1)C(F)(F)F
InChIInChI=1S/C30H28Cl2F3N3O3S/c31-23-8-3-19(4-9-23)27(20-5-10-24(32)11-6-20)22-7-12-25-26(17-22)38(28(36-25)21-1-2-21)18-29(39)13-15-37(16-14-29)42(40,41)30(33,34)35/h3-12,17,21,27,39H,1-2,13-16,18H2
InChIKeyPCJJUXSVLDKOHM-UHFFFAOYSA-N
XLogP7.08
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.54
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol?
The IUPAC name of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol (CID 126616250) is 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol.
What is the SMILES notation for 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol?
The canonical SMILES for 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol is O=S(=O)(N1CCC(O)(Cn2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1)C(F)(F)F.
What is the InChIKey of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol?
The InChIKey is PCJJUXSVLDKOHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2F3N3O3S/c31-23-8-3-19(4-9-23)27(20-5-10-24(32)11-6-20)22-7-12-25-26(17-22)38(28(36-25)21-1-2-21)18-29(39)13-15-37(16-14-29)42(40,41)30(33,34)35/h3-12,17,21,27,39H,1-2,13-16,18H2.
What are the key properties of 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol?
4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol has a molecular weight of 638.54 g/mol, XLogP of 7.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]methyl]-1-(trifluoromethylsulfonyl)piperidin-4-ol is sourced from PubChem (CID 126616250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).