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

C35H42F3N5O4 — CID 54199111

IUPAC3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
SMILESCOc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3CC(F)(F)F)CC2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H42F3N5O4/c1-41(33(44)26-20-30(45-2)32(47-4)31(21-26)46-3)22-25(24-10-6-5-7-11-24)14-17-42-18-15-27(16-19-42)39-34-40-28-12-8-9-13-29(28)43(34)23-35(36,37)38/h5-13,20-21,25,27H,14-19,22-23H2,1-4H3,(H,39,40)
InChIKeyPNYRYNQRLLFUCI-UHFFFAOYSA-N
MW653.75 g/mol
LogP6.45
Rot. Bonds13

About 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

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 (PubChem CID 54199111) has the molecular formula C35H42F3N5O4 and a molecular weight of 653.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
PubChem CID54199111
Molecular FormulaC35H42F3N5O4
Molecular Weight653.75 g/mol
Exact Mass653.32
IUPAC Name3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]benzamide
SMILESCOc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3CC(F)(F)F)CC2)c2ccccc2)cc(OC)c1OC
InChIInChI=1S/C35H42F3N5O4/c1-41(33(44)26-20-30(45-2)32(47-4)31(21-26)46-3)22-25(24-10-6-5-7-11-24)14-17-42-18-15-27(16-19-42)39-34-40-28-12-8-9-13-29(28)43(34)23-35(36,37)38/h5-13,20-21,25,27H,14-19,22-23H2,1-4H3,(H,39,40)
InChIKeyPNYRYNQRLLFUCI-UHFFFAOYSA-N
XLogP6.45
TPSA81.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

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-(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-(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-(4-fluorophenyl)-4-[4-[[1-(2-propoxyethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 70109748
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
2-[[2-[1-[3-(4-fluorophenyl)-4-[methyl-(3,4,5-trimethoxybenzoyl)amino]butyl]piperidine-4-carbonyl]benzimidazol-1-yl]methyl]benzoic acid
CID 67635838
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-chlorophenyl)-4-[4-[[1-(furan-3-ylmethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-N-methylbenzamide
CID 54523197
3,4,5-trimethoxy-N-methyl-N-[2-phenyl-4-[4-[1-(pyridin-2-ylmethyl)benzimidazol-2-yl]-1,4-diazepan-1-yl]butyl]benzamide
CID 21223756
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
N-[4-[4-(1H-benzimidazol-2-ylamino)piperidin-1-yl]-2-phenylbutyl]-N-methylbenzamide
CID 54550389

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(C(=O)N(C)CC(CCN2CCC(Nc3nc4ccccc4n3CC(F)(F)F)CC2)c2ccccc2)cc(OC)c1OC.
What is the InChIKey of 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?
The InChIKey is PNYRYNQRLLFUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42F3N5O4/c1-41(33(44)26-20-30(45-2)32(47-4)31(21-26)46-3)22-25(24-10-6-5-7-11-24)14-17-42-18-15-27(16-19-42)39-34-40-28-12-8-9-13-29(28)43(34)23-35(36,37)38/h5-13,20-21,25,27H,14-19,22-23H2,1-4H3,(H,39,40).
What are the key properties of 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?
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 has a molecular weight of 653.75 g/mol, XLogP of 6.45, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54199111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).