3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide

C20H27F3N4O3S — CID 37067199

IUPAC3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCn1c(CCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C20H27F3N4O3S/c1-2-3-12-27-17-7-6-15(31(29,30)26-10-4-5-11-26)13-16(17)25-18(27)8-9-19(28)24-14-20(21,22)23/h6-7,13H,2-5,8-12,14H2,1H3,(H,24,28)
InChIKeyJKWIKJOFKJGVJT-UHFFFAOYSA-N
MW460.52 g/mol
LogP3.23
Rot. Bonds9

About 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide

3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (PubChem CID 37067199) has the molecular formula C20H27F3N4O3S and a molecular weight of 460.52 g/mol. Its IUPAC name is 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.

Molecular Properties

Compound Name3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
PubChem CID37067199
Molecular FormulaC20H27F3N4O3S
Molecular Weight460.52 g/mol
Exact Mass460.18
IUPAC Name3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
SMILESCCCCn1c(CCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C20H27F3N4O3S/c1-2-3-12-27-17-7-6-15(31(29,30)26-10-4-5-11-26)13-16(17)25-18(27)8-9-19(28)24-14-20(21,22)23/h6-7,13H,2-5,8-12,14H2,1H3,(H,24,28)
InChIKeyJKWIKJOFKJGVJT-UHFFFAOYSA-N
XLogP3.23
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The IUPAC name of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide (CID 37067199) is 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide.
What is the SMILES notation for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The canonical SMILES for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is CCCCn1c(CCC(=O)NCC(F)(F)F)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
The InChIKey is JKWIKJOFKJGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O3S/c1-2-3-12-27-17-7-6-15(31(29,30)26-10-4-5-11-26)13-16(17)25-18(27)8-9-19(28)24-14-20(21,22)23/h6-7,13H,2-5,8-12,14H2,1H3,(H,24,28).
What are the key properties of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide?
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide has a molecular weight of 460.52 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide is sourced from PubChem (CID 37067199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).