3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile

C36H31Cl3N4 — CID 126616380

IUPAC3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
SMILESN#Cc1cccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1Cl
InChIInChI=1S/C36H31Cl3N4/c37-29-11-6-23(7-12-29)34(24-8-13-30(38)14-9-24)26-10-15-32-33(20-26)43(36(41-32)25-4-5-25)31-16-18-42(19-17-31)22-28-3-1-2-27(21-40)35(28)39/h1-3,6-15,20,25,31,34H,4-5,16-19,22H2
InChIKeyDKMMSTVRCQZENO-UHFFFAOYSA-N
MW626.03 g/mol
LogP9.76
Rot. Bonds7

About 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile

3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile (PubChem CID 126616380) has the molecular formula C36H31Cl3N4 and a molecular weight of 626.03 g/mol. Its IUPAC name is 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
PubChem CID126616380
Molecular FormulaC36H31Cl3N4
Molecular Weight626.03 g/mol
Exact Mass624.16
IUPAC Name3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
SMILESN#Cc1cccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1Cl
InChIInChI=1S/C36H31Cl3N4/c37-29-11-6-23(7-12-29)34(24-8-13-30(38)14-9-24)26-10-15-32-33(20-26)43(36(41-32)25-4-5-25)31-16-18-42(19-17-31)22-28-3-1-2-27(21-40)35(28)39/h1-3,6-15,20,25,31,34H,4-5,16-19,22H2
InChIKeyDKMMSTVRCQZENO-UHFFFAOYSA-N
XLogP9.76
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.03
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chlorobenzyl)-2-(1-(4-isobutylphenyl)ethyl)-1H-benzimidazole
CID 3610995
2-((4-(4-Chloro-2-fluorophenyl)piperidin-1-yl)methyl)-1-methyl-1H-benzo[d]imidazole
CID 23725156
2-[[4-(4-Chlorophenyl)piperidin-1-yl]methyl]-1-methylbenzimidazole
CID 24849462
4-(2,4-dichlorophenyl)-N,N-diethyl-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-9-amine
CID 57786134
cis-1-{4-[(5-Chloro-indan-2-ylmethyl)-amino]-cyclohexyl}-2-methyl-1H-benzoimidazole-5-carbonitrile
CID 59135492
1-[(2-Chlorophenyl)methyl]-2-[1-[4-(2-methylpropyl)phenyl]ethyl]benzimidazole-5-carbonitrile
CID 134144042
2-Amino-4-(4-chlorophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carbonitrile
CID 3811242
1-(2,4-dichlorobenzyl)-2-{1-[4-(2-methylpropyl)phenyl]ethyl}-1H-benzimidazole
CID 4400031
2-((4-(2-Chlorophenyl)piperidin-1-yl)methyl)-1-methyl-1H-benzo-[d]imidazole
CID 24815882
2-[1-[4-(2-Aminopyrimidin-5-yl)phenyl]propan-2-yl]-1-[(2-chlorophenyl)methyl]benzimidazole-5-carbonitrile
CID 145982760
2-[3-[4-(2-Aminopyrimidin-5-yl)phenyl]prop-1-en-2-yl]-1-[(2-chlorophenyl)methyl]benzimidazole-5-carbonitrile
CID 145982895
2-[2-[4-(5-Aminopyrazin-2-yl)phenyl]ethyl]-1-[(2-chlorophenyl)methyl]benzimidazole-5-carbonitrile
CID 145983594

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile?
The IUPAC name of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile (CID 126616380) is 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile.
What is the SMILES notation for 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile?
The canonical SMILES for 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile is N#Cc1cccc(CN2CCC(n3c(C4CC4)nc4ccc(C(c5ccc(Cl)cc5)c5ccc(Cl)cc5)cc43)CC2)c1Cl.
What is the InChIKey of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile?
The InChIKey is DKMMSTVRCQZENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31Cl3N4/c37-29-11-6-23(7-12-29)34(24-8-13-30(38)14-9-24)26-10-15-32-33(20-26)43(36(41-32)25-4-5-25)31-16-18-42(19-17-31)22-28-3-1-2-27(21-40)35(28)39/h1-3,6-15,20,25,31,34H,4-5,16-19,22H2.
What are the key properties of 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile?
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile has a molecular weight of 626.03 g/mol, XLogP of 9.76, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile is sourced from PubChem (CID 126616380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).