2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide

C20H22ClF3N4O3S — CID 41342210

IUPAC2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide
SMILESO=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H22ClF3N4O3S/c21-15-6-5-12(20(22,23)24)7-16(15)27-18(31)11-32-19-25-8-14(10-29)28(19)9-17(30)26-13-3-1-2-4-13/h5-8,13,29H,1-4,9-11H2,(H,26,30)(H,27,31)
InChIKeySYMYHPNECGPNFO-UHFFFAOYSA-N
MW490.94 g/mol
LogP3.84
Rot. Bonds8

About 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide

2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide (PubChem CID 41342210) has the molecular formula C20H22ClF3N4O3S and a molecular weight of 490.94 g/mol. Its IUPAC name is 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide.

Molecular Properties

Compound Name2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide
PubChem CID41342210
Molecular FormulaC20H22ClF3N4O3S
Molecular Weight490.94 g/mol
Exact Mass490.11
IUPAC Name2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide
SMILESO=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C20H22ClF3N4O3S/c21-15-6-5-12(20(22,23)24)7-16(15)27-18(31)11-32-19-25-8-14(10-29)28(19)9-17(30)26-13-3-1-2-4-13/h5-8,13,29H,1-4,9-11H2,(H,26,30)(H,27,31)
InChIKeySYMYHPNECGPNFO-UHFFFAOYSA-N
XLogP3.84
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclopentyl-2-[2-[2-(2,4-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571099
N-cyclopropyl-2-[2-[2-(2,4-difluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571000
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-cyclohexylimidazol-2-yl)sulfanylacetamide
CID 22585470
2-[2-[2-[(2-chlorophenyl)methylamino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide
CID 41342211
N-cyclopentyl-2-[2-[2-(4-ethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 18571102
2-[5-(hydroxymethyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]-N-methylacetamide
CID 18570876
2-[5-(hydroxymethyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanylimidazol-1-yl]acetamide
CID 18571160
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 22576257
3-[3-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-cyclopropyl-1,2,4-triazol-4-yl]propanamide
CID 31039064
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[(5-cyclohexyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16502743
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 5183580
2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 22576504

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide?
The IUPAC name of 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide (CID 41342210) is 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide.
What is the SMILES notation for 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide?
The canonical SMILES for 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide is O=C(CSc1ncc(CO)n1CC(=O)NC1CCCC1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide?
The InChIKey is SYMYHPNECGPNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N4O3S/c21-15-6-5-12(20(22,23)24)7-16(15)27-18(31)11-32-19-25-8-14(10-29)28(19)9-17(30)26-13-3-1-2-4-13/h5-8,13,29H,1-4,9-11H2,(H,26,30)(H,27,31).
What are the key properties of 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide?
2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide has a molecular weight of 490.94 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-cyclopentylacetamide is sourced from PubChem (CID 41342210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).