N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

C22H19F5N6O2S — CID 5480558

About N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 5480558) has the molecular formula C22H19F5N6O2S and a molecular weight of 526.49 g/mol. Its IUPAC name is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
• PubChem CID: 5480558
• Molecular Formula: C22H19F5N6O2S
• Molecular Weight: 526.49 g/mol
• Exact Mass: 526.12
• IUPAC Name: N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide
• SMILES: C[C@@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C22H19F5N6O2S/c1-12(21(35,9-33-11-28-10-29-33)14-4-3-13(23)7-15(14)24)30-20(34)18-6-5-17(36-18)16-8-19(22(25,26)27)31-32(16)2/h3-8,10-12,35H,9H2,1-2H3,(H,30,34)/t12-,21-/m1/s1
• InChIKey: FWVPWAWLGOMCTC-XUSGNXJCSA-N
• XLogP: 3.74
• TPSA: 97.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.49
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide (CID 5480558) is N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is C[C@@H](NC(=O)c1ccc(-c2cc(C(F)(F)F)nn2C)s1)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?

The InChIKey is FWVPWAWLGOMCTC-XUSGNXJCSA-N. The full InChI is InChI=1S/C22H19F5N6O2S/c1-12(21(35,9-33-11-28-10-29-33)14-4-3-13(23)7-15(14)24)30-20(34)18-6-5-17(36-18)16-8-19(22(25,26)27)31-32(16)2/h3-8,10-12,35H,9H2,1-2H3,(H,30,34)/t12-,21-/m1/s1.

What are the key properties of N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide?

N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 526.49 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 5480558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).