4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

C24H20F6N4O3S — CID 118008195

IUPAC4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
SMILESCC1(F)CC(C(=O)NCc2cc(F)cc(-c3cnc(C(F)(F)F)nc3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)19-4-2-17(25)3-5-19)21(35)31-10-14-6-15(8-18(26)7-14)16-11-32-22(33-12-16)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,31,35)
InChIKeyHOZKRSNDULRMQU-UHFFFAOYSA-N
MW558.50 g/mol
LogP4.25
Rot. Bonds6

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (PubChem CID 118008195) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
PubChem CID118008195
Molecular FormulaC24H20F6N4O3S
Molecular Weight558.50 g/mol
Exact Mass558.12
IUPAC Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide
SMILESCC1(F)CC(C(=O)NCc2cc(F)cc(-c3cnc(C(F)(F)F)nc3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)19-4-2-17(25)3-5-19)21(35)31-10-14-6-15(8-18(26)7-14)16-11-32-22(33-12-16)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,31,35)
InChIKeyHOZKRSNDULRMQU-UHFFFAOYSA-N
XLogP4.25
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide (CID 118008195) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is CC1(F)CC(C(=O)NCc2cc(F)cc(-c3cnc(C(F)(F)F)nc3)c2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
The InChIKey is HOZKRSNDULRMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c1-23(27)9-20(34(13-23)38(36,37)19-4-2-17(25)3-5-19)21(35)31-10-14-6-15(8-18(26)7-14)16-11-32-22(33-12-16)24(28,29)30/h2-8,11-12,20H,9-10,13H2,1H3,(H,31,35).
What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide?
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide has a molecular weight of 558.50 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).