1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide

C24H23F5N4O2S — CID 144826456

IUPAC1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide
SMILESCC1CCCN1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1F
InChIInChI=1S/C13H9F4N3O.C11H14FNOS/c14-10-2-1-8(3-9(10)4-18-7-21)11-5-20-12(6-19-11)13(15,16)17;1-9-3-2-8-13(9)15(14)11-6-4-10(12)5-7-11/h1-3,5-7H,4H2,(H,18,21);4-7,9H,2-3,8H2,1H3
InChIKeyCFZNXZRVHKMDJD-UHFFFAOYSA-N
MW526.53 g/mol
LogP4.88
Rot. Bonds6

About 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide

1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide (PubChem CID 144826456) has the molecular formula C24H23F5N4O2S and a molecular weight of 526.53 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide
PubChem CID144826456
Molecular FormulaC24H23F5N4O2S
Molecular Weight526.53 g/mol
Exact Mass526.15
IUPAC Name1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide
SMILESCC1CCCN1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1F
InChIInChI=1S/C13H9F4N3O.C11H14FNOS/c14-10-2-1-8(3-9(10)4-18-7-21)11-5-20-12(6-19-11)13(15,16)17;1-9-3-2-8-13(9)15(14)11-6-4-10(12)5-7-11/h1-3,5-7H,4H2,(H,18,21);4-7,9H,2-3,8H2,1H3
InChIKeyCFZNXZRVHKMDJD-UHFFFAOYSA-N
XLogP4.88
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.53
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide?
The IUPAC name of 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide (CID 144826456) is 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide is CC1CCCN1S(=O)c1ccc(F)cc1.O=CNCc1cc(-c2cnc(C(F)(F)F)cn2)ccc1F.
What is the InChIKey of 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide?
The InChIKey is CFZNXZRVHKMDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4N3O.C11H14FNOS/c14-10-2-1-8(3-9(10)4-18-7-21)11-5-20-12(6-19-11)13(15,16)17;1-9-3-2-8-13(9)15(14)11-6-4-10(12)5-7-11/h1-3,5-7H,4H2,(H,18,21);4-7,9H,2-3,8H2,1H3.
What are the key properties of 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide?
1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide has a molecular weight of 526.53 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfinyl-2-methylpyrrolidine;N-[[2-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]formamide is sourced from PubChem (CID 144826456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).