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

C35H37Cl2F3N8O2 — CID 54532828

IUPACN-[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
SMILESCOc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2CC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H37Cl2F3N8O2/c1-46(33(49)26-17-23(8-10-32(26)50-2)30-19-41-45-44-30)20-24(22-7-9-27(36)28(37)18-22)11-14-47-15-12-25(13-16-47)42-34-43-29-5-3-4-6-31(29)48(34)21-35(38,39)40/h3-10,17-19,24-25H,11-16,20-21H2,1-2H3,(H,42,43)(H,41,44,45)
InChIKeyYXSKLTKRMPTHKS-UHFFFAOYSA-N
MW729.64 g/mol
LogP7.52
Rot. Bonds12

About 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

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 (PubChem CID 54532828) has the molecular formula C35H37Cl2F3N8O2 and a molecular weight of 729.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID54532828
Molecular FormulaC35H37Cl2F3N8O2
Molecular Weight729.64 g/mol
Exact Mass728.24
IUPAC NameN-[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
SMILESCOc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2CC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H37Cl2F3N8O2/c1-46(33(49)26-17-23(8-10-32(26)50-2)30-19-41-45-44-30)20-24(22-7-9-27(36)28(37)18-22)11-14-47-15-12-25(13-16-47)42-34-43-29-5-3-4-6-31(29)48(34)21-35(38,39)40/h3-10,17-19,24-25H,11-16,20-21H2,1-2H3,(H,42,43)(H,41,44,45)
InChIKeyYXSKLTKRMPTHKS-UHFFFAOYSA-N
XLogP7.52
TPSA104.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.64
LogP ≤ 57.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
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
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-(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
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
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-(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-(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-[(2R)-4-[4-(1H-benzimidazole-2-carbonyl)piperidin-1-yl]-2-(3,4-dichlorophenyl)butyl]-2-methoxy-N-methyl-5-(trifluoromethoxy)benzamide
CID 162576901
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[2-(trifluoromethoxy)ethyl]benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(4H-triazol-4-yl)benzamide
CID 21223650
N-[2-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109748
N-[2-(3,4-dichlorophenyl)-4-[4-[1-[(4-fluorophenyl)methyl]benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-N-methylbenzamide
CID 10211907

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCN1CCC(Nc2nc3ccccc3n2CC(F)(F)F)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 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?
The InChIKey is YXSKLTKRMPTHKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37Cl2F3N8O2/c1-46(33(49)26-17-23(8-10-32(26)50-2)30-19-41-45-44-30)20-24(22-7-9-27(36)28(37)18-22)11-14-47-15-12-25(13-16-47)42-34-43-29-5-3-4-6-31(29)48(34)21-35(38,39)40/h3-10,17-19,24-25H,11-16,20-21H2,1-2H3,(H,42,43)(H,41,44,45).
What are the key properties of 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?
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 has a molecular weight of 729.64 g/mol, XLogP of 7.52, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54532828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).