5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride

C34H32Cl3N3O3 — CID 126616767

IUPAC5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)o1
InChIInChI=1S/C34H31Cl2N3O3.ClH/c35-25-8-3-21(4-9-25)32(22-5-10-26(36)11-6-22)24-7-13-29-30(19-24)39(33(37-29)23-1-2-23)27-15-17-38(18-16-27)20-28-12-14-31(42-28)34(40)41;/h3-14,19,23,27,32H,1-2,15-18,20H2,(H,40,41);1H
InChIKeyBPQNMWSTDYGMDX-UHFFFAOYSA-N
MW637.01 g/mol
LogP8.95
Rot. Bonds8

About 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride

5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride (PubChem CID 126616767) has the molecular formula C34H32Cl3N3O3 and a molecular weight of 637.01 g/mol. Its IUPAC name is 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
PubChem CID126616767
Molecular FormulaC34H32Cl3N3O3
Molecular Weight637.01 g/mol
Exact Mass635.15
IUPAC Name5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
SMILESCl.O=C(O)c1ccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)o1
InChIInChI=1S/C34H31Cl2N3O3.ClH/c35-25-8-3-21(4-9-25)32(22-5-10-26(36)11-6-22)24-7-13-29-30(19-24)39(33(37-29)23-1-2-23)27-15-17-38(18-16-27)20-28-12-14-31(42-28)34(40)41;/h3-14,19,23,27,32H,1-2,15-18,20H2,(H,40,41);1H
InChIKeyBPQNMWSTDYGMDX-UHFFFAOYSA-N
XLogP8.95
TPSA71.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.01
LogP ≤ 58.95
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 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride?
The IUPAC name of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride (CID 126616767) is 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride?
The canonical SMILES for 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride is Cl.O=C(O)c1ccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)o1.
What is the InChIKey of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride?
The InChIKey is BPQNMWSTDYGMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2N3O3.ClH/c35-25-8-3-21(4-9-25)32(22-5-10-26(36)11-6-22)24-7-13-29-30(19-24)39(33(37-29)23-1-2-23)27-15-17-38(18-16-27)20-28-12-14-31(42-28)34(40)41;/h3-14,19,23,27,32H,1-2,15-18,20H2,(H,40,41);1H.
What are the key properties of 5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride?
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride has a molecular weight of 637.01 g/mol, XLogP of 8.95, 8 rotatable bonds, 1 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]furan-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 126616767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).