(4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide

C25H18F5N3O4 — CID 99638084

About (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide

(4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 99638084) has the molecular formula C25H18F5N3O4 and a molecular weight of 519.43 g/mol. Its IUPAC name is (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

• Compound Name: (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide
• PubChem CID: 99638084
• Molecular Formula: C25H18F5N3O4
• Molecular Weight: 519.43 g/mol
• Exact Mass: 519.12
• IUPAC Name: (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide
• SMILES: O=C(Nc1ccc2c(c1)O[C@@H](F)C(F)(F)O2)N1C[C@H](c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1
• InChI: InChI=1S/C25H18F5N3O4/c26-22-25(29,30)37-19-11-8-16(12-20(19)36-22)31-24(34)33-13-18(14-4-2-1-3-5-14)21(32-33)15-6-9-17(10-7-15)35-23(27)28/h1-12,18,22-23H,13H2,(H,31,34)/t18-,22-/m1/s1
• InChIKey: XEKSERXRFJTQFT-XMSQKQJNSA-N
• XLogP: 5.98
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.43
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide?

The IUPAC name of (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide (CID 99638084) is (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide.

What is the SMILES notation for (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide?

The canonical SMILES for (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide is O=C(Nc1ccc2c(c1)O[C@@H](F)C(F)(F)O2)N1C[C@H](c2ccccc2)C(c2ccc(OC(F)F)cc2)=N1.

What is the InChIKey of (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide?

The InChIKey is XEKSERXRFJTQFT-XMSQKQJNSA-N. The full InChI is InChI=1S/C25H18F5N3O4/c26-22-25(29,30)37-19-11-8-16(12-20(19)36-22)31-24(34)33-13-18(14-4-2-1-3-5-14)21(32-33)15-6-9-17(10-7-15)35-23(27)28/h1-12,18,22-23H,13H2,(H,31,34)/t18-,22-/m1/s1.

What are the key properties of (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide?

(4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 519.43 g/mol, XLogP of 5.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-5-[4-(difluoromethoxy)phenyl]-4-phenyl-N-[(3S)-2,2,3-trifluoro-3H-1,4-benzodioxin-6-yl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 99638084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).