[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate

C37H31Cl2F3N4O3 — CID 126642696

IUPAC[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1ccc(N2CCC(n3c(C4CC4OC(=O)C(F)(F)F)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C37H31Cl2F3N4O3/c38-25-8-1-21(2-9-25)33(22-3-10-26(39)11-4-22)24-7-14-30-31(19-24)46(35(44-30)29-20-32(29)49-36(48)37(40,41)42)28-15-17-45(18-16-28)27-12-5-23(6-13-27)34(43)47/h1-14,19,28-29,32-33H,15-18,20H2,(H2,43,47)
InChIKeyXWDDRSCOLLWLMT-UHFFFAOYSA-N
MW707.58 g/mol
LogP8.43
Rot. Bonds8

About [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate

[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate (PubChem CID 126642696) has the molecular formula C37H31Cl2F3N4O3 and a molecular weight of 707.58 g/mol. Its IUPAC name is [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate
PubChem CID126642696
Molecular FormulaC37H31Cl2F3N4O3
Molecular Weight707.58 g/mol
Exact Mass706.17
IUPAC Name[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate
SMILESNC(=O)c1ccc(N2CCC(n3c(C4CC4OC(=O)C(F)(F)F)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1
InChIInChI=1S/C37H31Cl2F3N4O3/c38-25-8-1-21(2-9-25)33(22-3-10-26(39)11-4-22)24-7-14-30-31(19-24)46(35(44-30)29-20-32(29)49-36(48)37(40,41)42)28-15-17-45(18-16-28)27-12-5-23(6-13-27)34(43)47/h1-14,19,28-29,32-33H,15-18,20H2,(H2,43,47)
InChIKeyXWDDRSCOLLWLMT-UHFFFAOYSA-N
XLogP8.43
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.58
LogP ≤ 58.43
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 [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate (CID 126642696) is [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate is NC(=O)c1ccc(N2CCC(n3c(C4CC4OC(=O)C(F)(F)F)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)cc1.
What is the InChIKey of [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate?
The InChIKey is XWDDRSCOLLWLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31Cl2F3N4O3/c38-25-8-1-21(2-9-25)33(22-3-10-26(39)11-4-22)24-7-14-30-31(19-24)46(35(44-30)29-20-32(29)49-36(48)37(40,41)42)28-15-17-45(18-16-28)27-12-5-23(6-13-27)34(43)47/h1-14,19,28-29,32-33H,15-18,20H2,(H2,43,47).
What are the key properties of [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate?
[2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate has a molecular weight of 707.58 g/mol, XLogP of 8.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[6-[bis(4-chlorophenyl)methyl]-1-[1-(4-carbamoylphenyl)piperidin-4-yl]benzimidazol-2-yl]cyclopropyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 126642696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).