N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

C38H40Cl2N8O3 — CID 54403549

IUPACN-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
SMILESCOc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccco2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H40Cl2N8O3/c1-46(37(49)30-20-26(10-12-36(30)50-2)34-22-41-45-44-34)23-27(25-9-11-31(39)32(40)21-25)13-16-47-17-14-28(15-18-47)42-38-43-33-7-3-4-8-35(33)48(38)24-29-6-5-19-51-29/h3-12,19-22,27-28H,13-18,23-24H2,1-2H3,(H,42,43)(H,41,44,45)
InChIKeyVPCMQBNNSSGDHA-UHFFFAOYSA-N
MW727.70 g/mol
LogP7.60
Rot. Bonds13

About N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (PubChem CID 54403549) has the molecular formula C38H40Cl2N8O3 and a molecular weight of 727.70 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
PubChem CID54403549
Molecular FormulaC38H40Cl2N8O3
Molecular Weight727.70 g/mol
Exact Mass726.26
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
SMILESCOc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccco2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C38H40Cl2N8O3/c1-46(37(49)30-20-26(10-12-36(30)50-2)34-22-41-45-44-34)23-27(25-9-11-31(39)32(40)21-25)13-16-47-17-14-28(15-18-47)42-38-43-33-7-3-4-8-35(33)48(38)24-29-6-5-19-51-29/h3-12,19-22,27-28H,13-18,23-24H2,1-2H3,(H,42,43)(H,41,44,45)
InChIKeyVPCMQBNNSSGDHA-UHFFFAOYSA-N
XLogP7.60
TPSA117.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.70
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54532828
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54177392
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(pyridin-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 54305793
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(furan-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-N,4-dimethylbenzamide
CID 21223586
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2,4-dimethoxy-N-methylbenzamide
CID 54356769
3,4,5-trimethoxy-N-methyl-N-[4-[4-[[1-[(5-methylfuran-2-yl)methyl]benzimidazol-2-yl]amino]piperidin-1-yl]-2-phenylbutyl]benzamide
CID 54014353
N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54555178
N-[2-(3-chlorophenyl)-4-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54523197
N-[2-(3,4-dimethoxyphenyl)-4-[4-[[1-[2-(2,2,2-trifluoroethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54549510
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
CID 54199111
N-[2-(4-fluorophenyl)-4-[4-[[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
CID 70110580
N-[2-(1,3-benzodioxol-5-yl)-4-[4-[[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70110785

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (CID 54403549) is N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is COc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2Cc2ccco2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
The InChIKey is VPCMQBNNSSGDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40Cl2N8O3/c1-46(37(49)30-20-26(10-12-36(30)50-2)34-22-41-45-44-34)23-27(25-9-11-31(39)32(40)21-25)13-16-47-17-14-28(15-18-47)42-38-43-33-7-3-4-8-35(33)48(38)24-29-6-5-19-51-29/h3-12,19-22,27-28H,13-18,23-24H2,1-2H3,(H,42,43)(H,41,44,45).
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide has a molecular weight of 727.70 g/mol, XLogP of 7.60, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(furan-2-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is sourced from PubChem (CID 54403549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).