1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate

C25H26F6N6O4S — CID 87969777

About 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate

1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate (PubChem CID 87969777) has the molecular formula C25H26F6N6O4S and a molecular weight of 620.58 g/mol. Its IUPAC name is 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate.

Molecular Properties

• Compound Name: 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate
• PubChem CID: 87969777
• Molecular Formula: C25H26F6N6O4S
• Molecular Weight: 620.58 g/mol
• Exact Mass: 620.16
• IUPAC Name: 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate
• SMILES: CCCC(F)OC(=O)NN(C(=S)Nc1ccc(OC(F)(F)F)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C25H26F6N6O4S/c1-3-4-21(28)40-23(38)35-37(22(42)34-17-6-8-18(9-7-17)41-25(29,30)31)15(2)24(39,12-36-14-32-13-33-36)19-10-5-16(26)11-20(19)27/h5-11,13-15,21,39H,3-4,12H2,1-2H3,(H,34,42)(H,35,38)/t15-,21?,24-/m1/s1
• InChIKey: MNYGIKFPNIIAAF-BHJXPTNISA-N
• XLogP: 5.17
• TPSA: 113.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.58
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate?

The IUPAC name of 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate (CID 87969777) is 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate.

What is the SMILES notation for 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate?

The canonical SMILES for 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate is CCCC(F)OC(=O)NN(C(=S)Nc1ccc(OC(F)(F)F)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

What is the InChIKey of 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate?

The InChIKey is MNYGIKFPNIIAAF-BHJXPTNISA-N. The full InChI is InChI=1S/C25H26F6N6O4S/c1-3-4-21(28)40-23(38)35-37(22(42)34-17-6-8-18(9-7-17)41-25(29,30)31)15(2)24(39,12-36-14-32-13-33-36)19-10-5-16(26)11-20(19)27/h5-11,13-15,21,39H,3-4,12H2,1-2H3,(H,34,42)(H,35,38)/t15-,21?,24-/m1/s1.

What are the key properties of 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate?

1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate has a molecular weight of 620.58 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-fluorobutyl N-[[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-[[4-(trifluoromethoxy)phenyl]carbamothioyl]amino]carbamate is sourced from PubChem (CID 87969777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).