N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

C22H22F3N3O4S2 — CID 89237344

IUPACN-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)C1CCN(C(=O)c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C22H22F3N3O4S2/c1-2-19(29)26-20-11-15-12-28(13-18(15)33-20)34(31,32)17-6-8-27(9-7-17)21(30)14-4-3-5-16(10-14)22(23,24)25/h2-5,10-11,17H,1,6-9,12-13H2,(H,26,29)
InChIKeyFWKCUUWJOXTBEL-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.84
Rot. Bonds5

About N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide

N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (PubChem CID 89237344) has the molecular formula C22H22F3N3O4S2 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
PubChem CID89237344
Molecular FormulaC22H22F3N3O4S2
Molecular Weight513.56 g/mol
Exact Mass513.10
IUPAC NameN-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide
SMILESC=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)C1CCN(C(=O)c3cccc(C(F)(F)F)c3)CC1)C2
InChIInChI=1S/C22H22F3N3O4S2/c1-2-19(29)26-20-11-15-12-28(13-18(15)33-20)34(31,32)17-6-8-27(9-7-17)21(30)14-4-3-5-16(10-14)22(23,24)25/h2-5,10-11,17H,1,6-9,12-13H2,(H,26,29)
InChIKeyFWKCUUWJOXTBEL-UHFFFAOYSA-N
XLogP3.84
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyano-2-thienyl)-3-[(1,1-dioxidothiomorpholin-4-yl)methyl]benzamide
CID 56718640
4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 89235888
4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]-N-[2-[4-(trifluoromethyl)phenyl]ethyl]benzamide
CID 89236987
2-fluoro-N-(2-phenylethyl)-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89237093
N-[(3,4-difluorophenyl)methyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89238238
N-[2-(4,4-difluoropiperidin-1-yl)ethyl]-4-[[2-(prop-2-enoylamino)-4,6-dihydrothieno[2,3-c]pyrrol-5-yl]sulfonyl]benzamide
CID 89238853
5-(2,3-Difluoropiperidin-1-yl)sulfonyl-2-[(2-fluorobenzoyl)amino]thiophene-3-carboxamide
CID 117703967
5-(4,4-Difluoropiperidin-1-ylsulfonyl)-2-(2-fluorobenzamido)thiophene-3-carboxamide
CID 117704012
2-fluoro-N-[5-[[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]sulfonyl]thiophen-2-yl]benzamide
CID 141436308
2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
CID 146656973
2-(4-ethylsulfonylphenyl)-N-[6-propan-2-yl-5-[[4-(trifluoromethyl)cyclohexyl]methyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
CID 146657259
2-(4-ethylsulfonylphenyl)-N-[(6R)-6-propan-2-yl-5-[2-[4-(trifluoromethyl)cyclohexyl]ethynyl]-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]acetamide
CID 146797895

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The IUPAC name of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide (CID 89237344) is N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide.
What is the SMILES notation for N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The canonical SMILES for N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(s1)CN(S(=O)(=O)C1CCN(C(=O)c3cccc(C(F)(F)F)c3)CC1)C2.
What is the InChIKey of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
The InChIKey is FWKCUUWJOXTBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S2/c1-2-19(29)26-20-11-15-12-28(13-18(15)33-20)34(31,32)17-6-8-27(9-7-17)21(30)14-4-3-5-16(10-14)22(23,24)25/h2-5,10-11,17H,1,6-9,12-13H2,(H,26,29).
What are the key properties of N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide?
N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide has a molecular weight of 513.56 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-[3-(trifluoromethyl)benzoyl]piperidin-4-yl]sulfonyl-4,6-dihydrothieno[2,3-c]pyrrol-2-yl]prop-2-enamide is sourced from PubChem (CID 89237344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).