(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H24ClF3N4O3 — CID 71510671

About (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 71510671) has the molecular formula C25H24ClF3N4O3 and a molecular weight of 520.94 g/mol. Its IUPAC name is (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 71510671
• Molecular Formula: C25H24ClF3N4O3
• Molecular Weight: 520.94 g/mol
• Exact Mass: 520.15
• IUPAC Name: (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
• SMILES: CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C25H24ClF3N4O3/c1-24(2,25(27,28)29)36-14-15-8-16(10-18(26)9-15)20-12-21(31-23(35)17-11-22(34)30-13-17)32-33(20)19-6-4-3-5-7-19/h3-10,12,17H,11,13-14H2,1-2H3,(H,30,34)(H,31,32,35)/t17-/m0/s1
• InChIKey: PSVQBTLMHSSWST-KRWDZBQOSA-N
• XLogP: 5.12
• TPSA: 85.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.94
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 71510671) is (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@@H]3CNC(=O)C3)nn2-c2ccccc2)c1)C(F)(F)F.

What is the InChIKey of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

The InChIKey is PSVQBTLMHSSWST-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24ClF3N4O3/c1-24(2,25(27,28)29)36-14-15-8-16(10-18(26)9-15)20-12-21(31-23(35)17-11-22(34)30-13-17)32-33(20)19-6-4-3-5-7-19/h3-10,12,17H,11,13-14H2,1-2H3,(H,30,34)(H,31,32,35)/t17-/m0/s1.

What are the key properties of (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?

(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 520.94 g/mol, XLogP of 5.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71510671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).