N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide

C36H34Cl2N4O — CID 126616457

IUPACN-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1
InChIInChI=1S/C36H34Cl2N4O/c37-29-13-8-25(9-14-29)34(26-10-15-30(38)16-11-26)28-12-17-32-33(22-28)42(35(40-32)27-6-7-27)31-18-20-41(21-19-31)36(43)39-23-24-4-2-1-3-5-24/h1-5,8-17,22,27,31,34H,6-7,18-21,23H2,(H,39,43)
InChIKeySEWHRBGVYGUQOI-UHFFFAOYSA-N
MW609.60 g/mol
LogP8.95
Rot. Bonds7

About N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide

N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide (PubChem CID 126616457) has the molecular formula C36H34Cl2N4O and a molecular weight of 609.60 g/mol. Its IUPAC name is N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
PubChem CID126616457
Molecular FormulaC36H34Cl2N4O
Molecular Weight609.60 g/mol
Exact Mass608.21
IUPAC NameN-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide
SMILESO=C(NCc1ccccc1)N1CCC(n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1
InChIInChI=1S/C36H34Cl2N4O/c37-29-13-8-25(9-14-29)34(26-10-15-30(38)16-11-26)28-12-17-32-33(22-28)42(35(40-32)27-6-7-27)31-18-20-41(21-19-31)36(43)39-23-24-4-2-1-3-5-24/h1-5,8-17,22,27,31,34H,6-7,18-21,23H2,(H,39,43)
InChIKeySEWHRBGVYGUQOI-UHFFFAOYSA-N
XLogP8.95
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.60
LogP ≤ 58.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]ethanol
CID 126616556
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]furan-2-carboxylic acid;hydrochloride
CID 126616767
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-fluorobenzoic acid
CID 126616448
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
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonylbenzamide
CID 126616549
5-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]thiophene-3-carboxamide;hydrochloride
CID 126616404
4-[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]sulfonyl-2-fluorobenzamide
CID 126616619
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616429
3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidin-1-yl]methyl]-2-chlorobenzonitrile
CID 126616380
6-[bis(4-chlorophenyl)methyl]-2-cyclopropyl-1-[1-(3-nitrophenyl)sulfonylpiperidin-4-yl]benzimidazole
CID 126616697
[3-[[4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]cyclohexyl]amino]phenyl] 2,2,2-trifluoroacetate
CID 126616230
N-benzyl-4-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine-1-carboxamide
CID 92767870

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide?
The IUPAC name of N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide (CID 126616457) is N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide?
The canonical SMILES for N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide is O=C(NCc1ccccc1)N1CCC(n2c(C3CC3)nc3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc32)CC1.
What is the InChIKey of N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide?
The InChIKey is SEWHRBGVYGUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34Cl2N4O/c37-29-13-8-25(9-14-29)34(26-10-15-30(38)16-11-26)28-12-17-32-33(22-28)42(35(40-32)27-6-7-27)31-18-20-41(21-19-31)36(43)39-23-24-4-2-1-3-5-24/h1-5,8-17,22,27,31,34H,6-7,18-21,23H2,(H,39,43).
What are the key properties of N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide?
N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide has a molecular weight of 609.60 g/mol, XLogP of 8.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-[6-[bis(4-chlorophenyl)methyl]-2-cyclopropylbenzimidazol-1-yl]piperidine-1-carboxamide is sourced from PubChem (CID 126616457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).