1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

C23H24F2N2O3S — CID 86961594

IUPAC1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(CSC2CCOCC2)c1)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C23H24F2N2O3S/c24-17-10-18(25)12-20(11-17)27-13-16(9-22(27)28)23(29)26-19-3-1-2-15(8-19)14-31-21-4-6-30-7-5-21/h1-3,8,10-12,16,21H,4-7,9,13-14H2,(H,26,29)
InChIKeyGYPYBKFXTAWTLW-UHFFFAOYSA-N
MW446.52 g/mol
LogP4.37
Rot. Bonds6

About 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide

1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 86961594) has the molecular formula C23H24F2N2O3S and a molecular weight of 446.52 g/mol. Its IUPAC name is 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID86961594
Molecular FormulaC23H24F2N2O3S
Molecular Weight446.52 g/mol
Exact Mass446.15
IUPAC Name1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C(Nc1cccc(CSC2CCOCC2)c1)C1CC(=O)N(c2cc(F)cc(F)c2)C1
InChIInChI=1S/C23H24F2N2O3S/c24-17-10-18(25)12-20(11-17)27-13-16(9-22(27)28)23(29)26-19-3-1-2-15(8-19)14-31-21-4-6-30-7-5-21/h1-3,8,10-12,16,21H,4-7,9,13-14H2,(H,26,29)
InChIKeyGYPYBKFXTAWTLW-UHFFFAOYSA-N
XLogP4.37
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-(3-fluorophenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 875351
1-butanoyl-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]piperidine-3-carboxamide
CID 86962232
(3R)-N-(3,5-difluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 9350735
(3S)-N-(3-ethylphenyl)-1-(4-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 7935157
N-(3-ethylphenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 46687180
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 86961775
N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 86961784
2-amino-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]benzamide
CID 119945597
(3S)-1-(3-acetamidophenyl)-N-(3-ethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 92727083
(3R)-N-(3-acetylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 7279210
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 42655484
N-(3-methylsulfanylphenyl)-1-(oxan-4-yl)-5-oxopyrrolidine-3-carboxamide
CID 90567947

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide (CID 86961594) is 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is O=C(Nc1cccc(CSC2CCOCC2)c1)C1CC(=O)N(c2cc(F)cc(F)c2)C1.
What is the InChIKey of 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is GYPYBKFXTAWTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O3S/c24-17-10-18(25)12-20(11-17)27-13-16(9-22(27)28)23(29)26-19-3-1-2-15(8-19)14-31-21-4-6-30-7-5-21/h1-3,8,10-12,16,21H,4-7,9,13-14H2,(H,26,29).
What are the key properties of 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide?
1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 446.52 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluorophenyl)-N-[3-(oxan-4-ylsulfanylmethyl)phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 86961594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).