N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

C20H18FN5O2S — CID 60573648

IUPACN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)Nc3ccc(-n4cncn4)c(F)c3)CC2=O)cc1
InChIInChI=1S/C20H18FN5O2S/c1-29-16-5-3-15(4-6-16)25-10-13(8-19(25)27)20(28)24-14-2-7-18(17(21)9-14)26-12-22-11-23-26/h2-7,9,11-13H,8,10H2,1H3,(H,24,28)
InChIKeyPHLVZHUSWHAZQF-UHFFFAOYSA-N
MW411.46 g/mol
LogP3.12
Rot. Bonds5

About N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 60573648) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
PubChem CID60573648
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC NameN-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
SMILESCSc1ccc(N2CC(C(=O)Nc3ccc(-n4cncn4)c(F)c3)CC2=O)cc1
InChIInChI=1S/C20H18FN5O2S/c1-29-16-5-3-15(4-6-16)25-10-13(8-19(25)27)20(28)24-14-2-7-18(17(21)9-14)26-12-22-11-23-26/h2-7,9,11-13H,8,10H2,1H3,(H,24,28)
InChIKeyPHLVZHUSWHAZQF-UHFFFAOYSA-N
XLogP3.12
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55813544
(3S)-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 95163305
N,1-bis(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544056
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(3-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 40986719
1-(4-chlorophenyl)-N-(3-fluoro-4-imidazol-1-ylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55956043
N-(3-chlorophenyl)-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 55544347
(3R)-N-(3-fluoro-4-methylphenyl)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 124528944
methyl 2-chloro-5-[[1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]benzoate
CID 42947591
(3S)-N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 26526374
N-[5-chloro-2-(1,2,4-triazol-1-yl)phenyl]-1-(4-ethoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 16549182
(3S)-N-(3,4-difluorophenyl)-5-oxo-1-phenylpyrrolidine-3-carboxamide
CID 40978656
(3R)-1-(4-bromophenyl)-N-(3-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 124528847

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide (CID 60573648) is N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is CSc1ccc(N2CC(C(=O)Nc3ccc(-n4cncn4)c(F)c3)CC2=O)cc1.
What is the InChIKey of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PHLVZHUSWHAZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c1-29-16-5-3-15(4-6-16)25-10-13(8-19(25)27)20(28)24-14-2-7-18(17(21)9-14)26-12-22-11-23-26/h2-7,9,11-13H,8,10H2,1H3,(H,24,28).
What are the key properties of N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide?
N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-1-(4-methylsulfanylphenyl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 60573648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).