N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide

C29H46F3N5O2S — CID 143204279

IUPACN-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide
SMILESCCCC(CCCOCC)Cn1c(C(F)(F)F)nc2cc(N(C)SN3CCC(NC(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C29H46F3N5O2S/c1-7-10-21(11-9-18-39-8-2)20-37-25-13-12-23(19-24(25)34-26(37)29(30,31)32)35(6)40-36-16-14-22(15-17-36)33-27(38)28(3,4)5/h12-13,19,21-22H,7-11,14-18,20H2,1-6H3,(H,33,38)
InChIKeyRDDSFOQKQWHQCF-UHFFFAOYSA-N
MW585.78 g/mol
LogP6.91
Rot. Bonds13

About N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide

N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide (PubChem CID 143204279) has the molecular formula C29H46F3N5O2S and a molecular weight of 585.78 g/mol. Its IUPAC name is N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide
PubChem CID143204279
Molecular FormulaC29H46F3N5O2S
Molecular Weight585.78 g/mol
Exact Mass585.33
IUPAC NameN-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide
SMILESCCCC(CCCOCC)Cn1c(C(F)(F)F)nc2cc(N(C)SN3CCC(NC(=O)C(C)(C)C)CC3)ccc21
InChIInChI=1S/C29H46F3N5O2S/c1-7-10-21(11-9-18-39-8-2)20-37-25-13-12-23(19-24(25)34-26(37)29(30,31)32)35(6)40-36-16-14-22(15-17-36)33-27(38)28(3,4)5/h12-13,19,21-22H,7-11,14-18,20H2,1-6H3,(H,33,38)
InChIKeyRDDSFOQKQWHQCF-UHFFFAOYSA-N
XLogP6.91
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.78
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[[2-tert-butyl-1-(5-ethoxy-2-methylpentyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 143204176
1-[4-[[2-tert-butyl-1-(4-ethoxy-2-methylbutyl)benzimidazol-5-yl]-methylamino]sulfanylpiperazin-1-yl]propan-1-one
CID 143204196
tert-butyl N-[1-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]carbamate
CID 143204227
1-tert-butyl-3-[4-[[1-(4-ethoxy-2-methylbutyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]urea
CID 143204083
2-tert-butyl-1-(2-ethyl-4-methoxybutyl)-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204197
4-[[2-tert-butyl-1-[(4,4-difluorocycloheptyl)methyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-cyclopropylpiperazine-1-carboxamide
CID 143204276
2-tert-butyl-1-ethyl-N-methyl-N-piperazin-1-ylsulfanylbenzimidazol-5-amine
CID 143204263
4-[[2-tert-butyl-1-[2-(4,4-difluorocyclohexyl)ethyl]benzimidazol-5-yl]-methylamino]sulfanyl-N-propan-2-ylpiperazine-1-carboxamide
CID 143204144
N-[4-[[2-(1,1-difluoroethyl)-1-(2-methylpropyl)benzimidazol-5-yl]-methylamino]sulfanylphenyl]acetamide;ethane;methoxyethane
CID 143022280
N-[4-[methyl-[1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]acetamide
CID 143021897
2,2-dimethyl-N-[1-[[4-methyl-1-(oxan-4-ylmethyl)-2-(trifluoromethyl)benzimidazol-5-yl]sulfamoyl]piperidin-4-yl]propanamide
CID 11526939
N-[4-[methyl-[1-(2-methylpropyl)-2-(trifluoromethyl)benzimidazol-5-yl]amino]sulfanylphenyl]formamide
CID 143204100

Frequently Asked Questions

What is the IUPAC name of N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide (CID 143204279) is N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide is CCCC(CCCOCC)Cn1c(C(F)(F)F)nc2cc(N(C)SN3CCC(NC(=O)C(C)(C)C)CC3)ccc21.
What is the InChIKey of N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide?
The InChIKey is RDDSFOQKQWHQCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46F3N5O2S/c1-7-10-21(11-9-18-39-8-2)20-37-25-13-12-23(19-24(25)34-26(37)29(30,31)32)35(6)40-36-16-14-22(15-17-36)33-27(38)28(3,4)5/h12-13,19,21-22H,7-11,14-18,20H2,1-6H3,(H,33,38).
What are the key properties of N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide?
N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide has a molecular weight of 585.78 g/mol, XLogP of 6.91, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[1-(5-ethoxy-2-propylpentyl)-2-(trifluoromethyl)benzimidazol-5-yl]-methylamino]sulfanylpiperidin-4-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 143204279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).