2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide

C22H17ClF3N3O2S — CID 27624413

IUPAC2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
SMILESO=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H17ClF3N3O2S/c23-16-8-5-12(22(24,25)26)9-18(16)28-19(30)11-32-20-10-15(21(31)27-13-6-7-13)14-3-1-2-4-17(14)29-20/h1-5,8-10,13H,6-7,11H2,(H,27,31)(H,28,30)
InChIKeyZBEMJOHXEGNROO-UHFFFAOYSA-N
MW479.91 g/mol
LogP5.53
Rot. Bonds6

About 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide

2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide (PubChem CID 27624413) has the molecular formula C22H17ClF3N3O2S and a molecular weight of 479.91 g/mol. Its IUPAC name is 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
PubChem CID27624413
Molecular FormulaC22H17ClF3N3O2S
Molecular Weight479.91 g/mol
Exact Mass479.07
IUPAC Name2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide
SMILESO=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1cc(C(F)(F)F)ccc1Cl
InChIInChI=1S/C22H17ClF3N3O2S/c23-16-8-5-12(22(24,25)26)9-18(16)28-19(30)11-32-20-10-15(21(31)27-13-6-7-13)14-3-1-2-4-17(14)29-20/h1-5,8-10,13H,6-7,11H2,(H,27,31)(H,28,30)
InChIKeyZBEMJOHXEGNROO-UHFFFAOYSA-N
XLogP5.53
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.91
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(4-methylquinolin-2-yl)sulfanylacetamide
CID 18205272
N-cyclopropyl-2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624686
N-cyclopropyl-2-[2-(2-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 39006337
N-cyclopropyl-2-[2-(2-methyl-3-nitroanilino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27624771
N-cyclopropyl-2-[2-(3-methylbutan-2-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 17413281
N-cyclopropyl-2-[2-[(4-methoxyphenyl)carbamoylamino]-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 46645921
N-cyclopropyl-2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl]sulfanylquinoline-4-carboxamide
CID 27626666
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(3-methoxypropyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 3177953
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-(1-phenylimidazol-2-yl)sulfanylacetamide
CID 5183580
2-(4-chlorophenyl)-N-[2-chloro-5-(trifluoromethyl)phenyl]quinoline-4-carboxamide
CID 3128616
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-naphthalen-2-ylsulfanylacetamide
CID 7402973
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-[3-(2,4-difluorophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 2642674

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The IUPAC name of 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide (CID 27624413) is 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide.
What is the SMILES notation for 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The canonical SMILES for 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide is O=C(CSc1cc(C(=O)NC2CC2)c2ccccc2n1)Nc1cc(C(F)(F)F)ccc1Cl.
What is the InChIKey of 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
The InChIKey is ZBEMJOHXEGNROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF3N3O2S/c23-16-8-5-12(22(24,25)26)9-18(16)28-19(30)11-32-20-10-15(21(31)27-13-6-7-13)14-3-1-2-4-17(14)29-20/h1-5,8-10,13H,6-7,11H2,(H,27,31)(H,28,30).
What are the key properties of 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide?
2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide has a molecular weight of 479.91 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoethyl]sulfanyl-N-cyclopropylquinoline-4-carboxamide is sourced from PubChem (CID 27624413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).