N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C25H29F3N4O3 — CID 126718873

IUPACN-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN(C)C(C)(CCC=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO
InChIInChI=1S/C25H29F3N4O3/c1-24(31(2)3,11-5-13-33)18-9-10-21-20(16-18)29-23(32(21)12-6-14-34)30-22(35)17-7-4-8-19(15-17)25(26,27)28/h4,7-10,13,15-16,34H,5-6,11-12,14H2,1-3H3,(H,29,30,35)
InChIKeyNLTSEXDXNJAVJG-UHFFFAOYSA-N
MW490.53 g/mol
LogP4.45
Rot. Bonds10

About N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 126718873) has the molecular formula C25H29F3N4O3 and a molecular weight of 490.53 g/mol. Its IUPAC name is N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID126718873
Molecular FormulaC25H29F3N4O3
Molecular Weight490.53 g/mol
Exact Mass490.22
IUPAC NameN-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCN(C)C(C)(CCC=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO
InChIInChI=1S/C25H29F3N4O3/c1-24(31(2)3,11-5-13-33)18-9-10-21-20(16-18)29-23(32(21)12-6-14-34)30-22(35)17-7-4-8-19(15-17)25(26,27)28/h4,7-10,13,15-16,34H,5-6,11-12,14H2,1-3H3,(H,29,30,35)
InChIKeyNLTSEXDXNJAVJG-UHFFFAOYSA-N
XLogP4.45
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 126718873) is N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is CN(C)C(C)(CCC=O)c1ccc2c(c1)nc(NC(=O)c1cccc(C(F)(F)F)c1)n2CCCO.
What is the InChIKey of N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is NLTSEXDXNJAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O3/c1-24(31(2)3,11-5-13-33)18-9-10-21-20(16-18)29-23(32(21)12-6-14-34)30-22(35)17-7-4-8-19(15-17)25(26,27)28/h4,7-10,13,15-16,34H,5-6,11-12,14H2,1-3H3,(H,29,30,35).
What are the key properties of N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 490.53 g/mol, XLogP of 4.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(dimethylamino)-5-oxopentan-2-yl]-1-(3-hydroxypropyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 126718873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).