2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

C20H15F4N3O3S2 — CID 4576980

IUPAC2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccc(F)cc1
InChIInChI=1S/C20H15F4N3O3S2/c21-11-5-3-10(4-6-11)15-12(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-2-1-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28)
InChIKeyOWQQBDQLJKYDHI-UHFFFAOYSA-N
MW485.48 g/mol
LogP3.28
Rot. Bonds6

About 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide

2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (PubChem CID 4576980) has the molecular formula C20H15F4N3O3S2 and a molecular weight of 485.48 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
PubChem CID4576980
Molecular FormulaC20H15F4N3O3S2
Molecular Weight485.48 g/mol
Exact Mass485.05
IUPAC Name2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
SMILESN#CC1=C(SCC(N)=O)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccc(F)cc1
InChIInChI=1S/C20H15F4N3O3S2/c21-11-5-3-10(4-6-11)15-12(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-2-1-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28)
InChIKeyOWQQBDQLJKYDHI-UHFFFAOYSA-N
XLogP3.28
TPSA116.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.48
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 3130916
4-(2-chlorophenyl)-2-hydroxy-6-(2-methylprop-2-enylsulfanyl)-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 45032234
(2S,3S,4R)-4-(2-chlorophenyl)-6-ethylsulfanyl-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-5-carbonitrile
CID 51667119
2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-phenylacetamide
CID 98284560
N-(2-chlorophenyl)-2-[[(2R,3S,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 100876246
N-(3-chloro-2-methylphenyl)-2-[[(2R,3R,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 99845320
N-(3-chlorophenyl)-2-[[(2R,3S,4R)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 100876240
N-(3-chlorophenyl)-2-[[(2R,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide
CID 98421147
2-[[(2S,3R,4S)-4-(2-chlorophenyl)-5-cyano-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-(4-ethoxyphenyl)acetamide
CID 98309394
[(4R,5S,6S)-6-(4-fluorophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-thiophen-2-ylmethanone
CID 7221265
ethyl (4R)-5-cyano-4-(4-fluorophenyl)-2-methyl-6-(2-oxo-2-thiophen-2-ylethyl)sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 29093597
ethyl 6-(2-amino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-hydroxy-2-phenyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 4305832

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide (CID 4576980) is 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is N#CC1=C(SCC(N)=O)NC(O)(C(F)(F)F)C(C(=O)c2cccs2)C1c1ccc(F)cc1.
What is the InChIKey of 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
The InChIKey is OWQQBDQLJKYDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F4N3O3S2/c21-11-5-3-10(4-6-11)15-12(8-25)18(32-9-14(26)28)27-19(30,20(22,23)24)16(15)17(29)13-2-1-7-31-13/h1-7,15-16,27,30H,9H2,(H2,26,28).
What are the key properties of 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide?
2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide has a molecular weight of 485.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-fluorophenyl)-2-hydroxy-3-(thiophene-2-carbonyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 4576980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).