2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide

C27H26Cl3N5O — CID 90030916

IUPAC2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccc(Cl)cc5[nH]4)c3)c(Cl)c2)C[C@H](C)N1C
InChIInChI=1S/C27H26Cl3N5O/c1-15-13-35(14-16(2)34(15)3)19-6-7-20(23(30)12-19)27(36)31-18-5-8-22(29)21(11-18)26-32-24-9-4-17(28)10-25(24)33-26/h4-12,15-16H,13-14H2,1-3H3,(H,31,36)(H,32,33)/t15-,16+
InChIKeyIQAUQUNCKBYXFP-IYBDPMFKSA-N
MW542.90 g/mol
LogP6.97
Rot. Bonds4

About 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide

2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide (PubChem CID 90030916) has the molecular formula C27H26Cl3N5O and a molecular weight of 542.90 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
PubChem CID90030916
Molecular FormulaC27H26Cl3N5O
Molecular Weight542.90 g/mol
Exact Mass541.12
IUPAC Name2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
SMILESC[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccc(Cl)cc5[nH]4)c3)c(Cl)c2)C[C@H](C)N1C
InChIInChI=1S/C27H26Cl3N5O/c1-15-13-35(14-16(2)34(15)3)19-6-7-20(23(30)12-19)27(36)31-18-5-8-22(29)21(11-18)26-32-24-9-4-17(28)10-25(24)33-26/h4-12,15-16H,13-14H2,1-3H3,(H,31,36)(H,32,33)/t15-,16+
InChIKeyIQAUQUNCKBYXFP-IYBDPMFKSA-N
XLogP6.97
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.90
LogP ≤ 56.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031315
2-chloro-N-(4-chloro-3-quinoxalin-2-ylphenyl)-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90023188
2-chloro-N-[4-chloro-3-(5-ethyl-1H-imidazol-2-yl)phenyl]-4-[(3R,5R)-4-ethyl-3,5-dimethylpiperazin-1-yl]benzamide
CID 139414605
2-chloro-N-[4-chloro-3-(5-propan-2-yl-1H-imidazol-2-yl)phenyl]-5-fluoro-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031530
N-[4-chloro-3-(5-cyclopropyl-1H-imidazol-2-yl)phenyl]-3-fluoro-2-methyl-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide
CID 90031278
2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-(propylsulfamoyl)benzamide
CID 123954674
4-(3,4-dichlorophenyl)-1,2,6-trimethylpiperazine
CID 11514596
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-4-methoxy-2-methylbenzamide
CID 70967059
N-[3-(1H-benzimidazol-2-yl)-4-chlorophenyl]-2-(2-methylpiperidin-4-yl)benzamide
CID 141350760
2-chloro-N-[4-chloro-3-[6-(dimethylamino)-1H-benzimidazol-2-yl]phenyl]-4-[[4-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]anilino]methyl]benzamide
CID 130230343
N-[4-chloro-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-2-methylbenzamide
CID 90031318
N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]-2-chloro-4-methylbenzamide
CID 20695031

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide (CID 90030916) is 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide is C[C@@H]1CN(c2ccc(C(=O)Nc3ccc(Cl)c(-c4nc5ccc(Cl)cc5[nH]4)c3)c(Cl)c2)C[C@H](C)N1C.
What is the InChIKey of 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
The InChIKey is IQAUQUNCKBYXFP-IYBDPMFKSA-N. The full InChI is InChI=1S/C27H26Cl3N5O/c1-15-13-35(14-16(2)34(15)3)19-6-7-20(23(30)12-19)27(36)31-18-5-8-22(29)21(11-18)26-32-24-9-4-17(28)10-25(24)33-26/h4-12,15-16H,13-14H2,1-3H3,(H,31,36)(H,32,33)/t15-,16+.
What are the key properties of 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide?
2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide has a molecular weight of 542.90 g/mol, XLogP of 6.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-(6-chloro-1H-benzimidazol-2-yl)phenyl]-4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]benzamide is sourced from PubChem (CID 90030916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).