5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid

C38H33Cl2F4N3O4 — CID 172867461

IUPAC5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)ccc1F
InChIInChI=1S/C36H32Cl2FN3O2.C2HF3O2/c37-27-9-4-23(5-10-27)34(24-6-11-28(38)12-7-24)26-8-14-32-33(20-26)42(35(40-32)25-2-3-25)29-15-17-41(18-16-29)21-22-1-13-31(39)30(19-22)36(43)44;3-2(4,5)1(6)7/h1,4-14,19-20,25,29,34H,2-3,15-18,21H2,(H,43,44);(H,6,7)
InChIKeyADQPPNBZAITVOU-UHFFFAOYSA-N
MW742.60 g/mol
LogP9.71
Rot. Bonds8

About 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid

5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 172867461) has the molecular formula C38H33Cl2F4N3O4 and a molecular weight of 742.60 g/mol. Its IUPAC name is 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid
PubChem CID172867461
Molecular FormulaC38H33Cl2F4N3O4
Molecular Weight742.60 g/mol
Exact Mass741.18
IUPAC Name5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)c1cc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)ccc1F
InChIInChI=1S/C36H32Cl2FN3O2.C2HF3O2/c37-27-9-4-23(5-10-27)34(24-6-11-28(38)12-7-24)26-8-14-32-33(20-26)42(35(40-32)25-2-3-25)29-15-17-41(18-16-29)21-22-1-13-31(39)30(19-22)36(43)44;3-2(4,5)1(6)7/h1,4-14,19-20,25,29,34H,2-3,15-18,21H2,(H,43,44);(H,6,7)
InChIKeyADQPPNBZAITVOU-UHFFFAOYSA-N
XLogP9.71
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.60
LogP ≤ 59.71
H-Bond Donors ≤ 52
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 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid (CID 172867461) is 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)c1cc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)ccc1F.
What is the InChIKey of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ADQPPNBZAITVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Cl2FN3O2.C2HF3O2/c37-27-9-4-23(5-10-27)34(24-6-11-28(38)12-7-24)26-8-14-32-33(20-26)42(35(40-32)25-2-3-25)29-15-17-41(18-16-29)21-22-1-13-31(39)30(19-22)36(43)44;3-2(4,5)1(6)7/h1,4-14,19-20,25,29,34H,2-3,15-18,21H2,(H,43,44);(H,6,7).
What are the key properties of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid?
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 742.60 g/mol, XLogP of 9.71, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172867461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).