(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C26H28F4N4O5S — CID 154827292

IUPAC(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C26H28F4N4O5S/c1-16(2)34-24(36)17(15-32(25(34)37)20-9-5-18(6-10-20)26(28,29)30)14-31-23(35)22-4-3-13-33(22)40(38,39)21-11-7-19(27)8-12-21/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H,31,35)/t17?,22-/m0/s1
InChIKeyKNOGONYWPQJSDB-UGNFMNBCSA-N
MW584.59 g/mol
LogP3.61
Rot. Bonds7

About (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 154827292) has the molecular formula C26H28F4N4O5S and a molecular weight of 584.59 g/mol. Its IUPAC name is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID154827292
Molecular FormulaC26H28F4N4O5S
Molecular Weight584.59 g/mol
Exact Mass584.17
IUPAC Name(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CN(c2ccc(C(F)(F)F)cc2)C1=O
InChIInChI=1S/C26H28F4N4O5S/c1-16(2)34-24(36)17(15-32(25(34)37)20-9-5-18(6-10-20)26(28,29)30)14-31-23(35)22-4-3-13-33(22)40(38,39)21-11-7-19(27)8-12-21/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H,31,35)/t17?,22-/m0/s1
InChIKeyKNOGONYWPQJSDB-UGNFMNBCSA-N
XLogP3.61
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.59
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 154827292) is (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is CC(C)N1C(=O)C(CNC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(F)cc2)CN(c2ccc(C(F)(F)F)cc2)C1=O.
What is the InChIKey of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is KNOGONYWPQJSDB-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H28F4N4O5S/c1-16(2)34-24(36)17(15-32(25(34)37)20-9-5-18(6-10-20)26(28,29)30)14-31-23(35)22-4-3-13-33(22)40(38,39)21-11-7-19(27)8-12-21/h5-12,16-17,22H,3-4,13-15H2,1-2H3,(H,31,35)/t17?,22-/m0/s1.
What are the key properties of (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 584.59 g/mol, XLogP of 3.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[2,4-dioxo-3-propan-2-yl-1-[4-(trifluoromethyl)phenyl]-1,3-diazinan-5-yl]methyl]-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 154827292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).