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

C25H26ClF3N4O2 — CID 161108542

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

(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]pyrrolidine-3-carboxamide (PubChem CID 161108542) has the molecular formula C25H26ClF3N4O2 and a molecular weight of 506.96 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]pyrrolidine-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]pyrrolidine-3-carboxamide
• PubChem CID: 161108542
• Molecular Formula: C25H26ClF3N4O2
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.17
• IUPAC Name: (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]pyrrolidine-3-carboxamide
• SMILES: CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CCNC3)nn2-c2ccccc2)c1)C(F)(F)F
• InChI: InChI=1S/C25H26ClF3N4O2/c1-24(2,25(27,28)29)35-15-16-10-18(12-19(26)11-16)21-13-22(31-23(34)17-8-9-30-14-17)32-33(21)20-6-4-3-5-7-20/h3-7,10-13,17,30H,8-9,14-15H2,1-2H3,(H,31,32,34)/t17-/m0/s1
• InChIKey: UJJURZUYBMZPPR-KRWDZBQOSA-N
• XLogP: 5.60
• TPSA: 68.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	5.60
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]pyrrolidine-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]pyrrolidine-3-carboxamide (CID 161108542) is (3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]pyrrolidine-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]pyrrolidine-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]pyrrolidine-3-carboxamide is CC(C)(OCc1cc(Cl)cc(-c2cc(NC(=O)[C@H]3CCNC3)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]pyrrolidine-3-carboxamide?

The InChIKey is UJJURZUYBMZPPR-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H26ClF3N4O2/c1-24(2,25(27,28)29)35-15-16-10-18(12-19(26)11-16)21-13-22(31-23(34)17-8-9-30-14-17)32-33(21)20-6-4-3-5-7-20/h3-7,10-13,17,30H,8-9,14-15H2,1-2H3,(H,31,32,34)/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]pyrrolidine-3-carboxamide?

(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxymethyl]phenyl]-1-phenylpyrazol-3-yl]pyrrolidine-3-carboxamide has a molecular weight of 506.96 g/mol, XLogP of 5.60, 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]pyrrolidine-3-carboxamide is sourced from PubChem (CID 161108542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).