(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

C20H17F5N2O2S — CID 134412230

IUPAC(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2csc3c2CCC(F)(F)C3)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H17F5N2O2S/c1-27-7-10(11-8-30-14-6-20(24,25)5-4-9(11)14)15(19(27)29)18(28)26-13-3-2-12(21)16(22)17(13)23/h2-3,8,10,15H,4-7H2,1H3,(H,26,28)/t10-,15+/m1/s1
InChIKeyUEAQUWQLNCIVFW-BMIGLBTASA-N
MW444.43 g/mol
LogP4.10
Rot. Bonds3

About (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 134412230) has the molecular formula C20H17F5N2O2S and a molecular weight of 444.43 g/mol. Its IUPAC name is (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID134412230
Molecular FormulaC20H17F5N2O2S
Molecular Weight444.43 g/mol
Exact Mass444.09
IUPAC Name(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2csc3c2CCC(F)(F)C3)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O
InChIInChI=1S/C20H17F5N2O2S/c1-27-7-10(11-8-30-14-6-20(24,25)5-4-9(11)14)15(19(27)29)18(28)26-13-3-2-12(21)16(22)17(13)23/h2-3,8,10,15H,4-7H2,1H3,(H,26,28)/t10-,15+/m1/s1
InChIKeyUEAQUWQLNCIVFW-BMIGLBTASA-N
XLogP4.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.43
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3S,4S)-4-(4-chlorophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416121
(3S,4S)-4-(4-cyanophenyl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134416112
(3S,4R)-4-(6-tert-butylpyrimidin-4-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134412509
(3S,4S)-1-methyl-4-(4-methylphenyl)-2-oxo-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134412121
(3S,4S)-4-(5,7-dihydro-4H-thieno[2,3-c]pyran-3-yl)-1-methyl-N-(2-methylsulfonylphenyl)-2-oxopyrrolidine-3-carboxamide
CID 134411995
(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
CID 155024424
(3S,4S)-1-methyl-2-oxo-4-[2-(trifluoromethyl)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134411933
(3S,4S)-N-(2,3-difluorophenyl)-4-(4-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412202
N-(2,3-difluorophenyl)-4-(3-methoxyphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411805
N-(2,3-difluorophenyl)-4-(4-methoxy-3,5-dimethylphenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412548
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782
(3S,4S)-1-methyl-2-oxo-4-[3-(trifluoromethoxy)phenyl]-N-(2,3,4-trifluorophenyl)piperidine-3-carboxamide
CID 134411737

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (CID 134412230) is (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is CN1C[C@H](c2csc3c2CCC(F)(F)C3)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=O.
What is the InChIKey of (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is UEAQUWQLNCIVFW-BMIGLBTASA-N. The full InChI is InChI=1S/C20H17F5N2O2S/c1-27-7-10(11-8-30-14-6-20(24,25)5-4-9(11)14)15(19(27)29)18(28)26-13-3-2-12(21)16(22)17(13)23/h2-3,8,10,15H,4-7H2,1H3,(H,26,28)/t10-,15+/m1/s1.
What are the key properties of (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 444.43 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(6,6-difluoro-5,7-dihydro-4H-1-benzothiophen-3-yl)-1-methyl-2-oxo-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).