N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

C25H20F5N9O2S — CID 67557282

About N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide

N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (PubChem CID 67557282) has the molecular formula C25H20F5N9O2S and a molecular weight of 605.55 g/mol. Its IUPAC name is N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 67557282
• Molecular Formula: C25H20F5N9O2S
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.14
• IUPAC Name: N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide
• SMILES: CC(NC(=O)c1sc(-c2ccc(-c3nnn(C)n3)cc2)nc1C(F)(F)F)C(O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H20F5N9O2S/c1-13(24(41,10-39-12-31-11-32-39)17-8-7-16(26)9-18(17)27)33-22(40)19-20(25(28,29)30)34-23(42-19)15-5-3-14(4-6-15)21-35-37-38(2)36-21/h3-9,11-13,41H,10H2,1-2H3,(H,33,40)
• InChIKey: TZNSFLCJASCQMB-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 136.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide (CID 67557282) is N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is CC(NC(=O)c1sc(-c2ccc(-c3nnn(C)n3)cc2)nc1C(F)(F)F)C(O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

The InChIKey is TZNSFLCJASCQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N9O2S/c1-13(24(41,10-39-12-31-11-32-39)17-8-7-16(26)9-18(17)27)33-22(40)19-20(25(28,29)30)34-23(42-19)15-5-3-14(4-6-15)21-35-37-38(2)36-21/h3-9,11-13,41H,10H2,1-2H3,(H,33,40).

What are the key properties of N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide?

N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide has a molecular weight of 605.55 g/mol, XLogP of 3.60, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2-[4-(2-methyltetrazol-5-yl)phenyl]-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 67557282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).