N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H18ClF5N4O3S — CID 123721705

IUPACN-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1Cl)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18ClF5N4O3S/c24-19-6-1-13(15-10-31-22(32-11-15)23(27,28)29)7-14(19)9-30-21(34)20-8-17(26)12-33(20)37(35,36)18-4-2-16(25)3-5-18/h1-7,10-11,17,20H,8-9,12H2,(H,30,34)
InChIKeyAOHQOEYOFNJJNZ-UHFFFAOYSA-N
MW560.93 g/mol
LogP4.37
Rot. Bonds6

About N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 123721705) has the molecular formula C23H18ClF5N4O3S and a molecular weight of 560.93 g/mol. Its IUPAC name is N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID123721705
Molecular FormulaC23H18ClF5N4O3S
Molecular Weight560.93 g/mol
Exact Mass560.07
IUPAC NameN-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1Cl)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18ClF5N4O3S/c24-19-6-1-13(15-10-31-22(32-11-15)23(27,28)29)7-14(19)9-30-21(34)20-8-17(26)12-33(20)37(35,36)18-4-2-16(25)3-5-18/h1-7,10-11,17,20H,8-9,12H2,(H,30,34)
InChIKeyAOHQOEYOFNJJNZ-UHFFFAOYSA-N
XLogP4.37
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.93
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 123721705) is N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(-c2cnc(C(F)(F)F)nc2)ccc1Cl)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is AOHQOEYOFNJJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClF5N4O3S/c24-19-6-1-13(15-10-31-22(32-11-15)23(27,28)29)7-14(19)9-30-21(34)20-8-17(26)12-33(20)37(35,36)18-4-2-16(25)3-5-18/h1-7,10-11,17,20H,8-9,12H2,(H,30,34).
What are the key properties of N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 560.93 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-[2-(trifluoromethyl)pyrimidin-5-yl]phenyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123721705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).