N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

C21H19F5N4O2S — CID 19523781

About N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (PubChem CID 19523781) has the molecular formula C21H19F5N4O2S and a molecular weight of 486.47 g/mol. Its IUPAC name is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• PubChem CID: 19523781
• Molecular Formula: C21H19F5N4O2S
• Molecular Weight: 486.47 g/mol
• Exact Mass: 486.11
• IUPAC Name: N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide
• SMILES: O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1nc(-c2ccc(OC(F)F)cc2)cs1
• InChI: InChI=1S/C21H19F5N4O2S/c22-19(23)32-13-8-6-12(7-9-13)15-11-33-20(27-15)28-17(31)10-30-16-5-3-1-2-4-14(16)18(29-30)21(24,25)26/h6-9,11,19H,1-5,10H2,(H,27,28,31)
• InChIKey: OUERTZOAWAXTQV-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.47
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The IUPAC name of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide (CID 19523781) is N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide.

What is the SMILES notation for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The canonical SMILES for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is O=C(Cn1nc(C(F)(F)F)c2c1CCCCC2)Nc1nc(-c2ccc(OC(F)F)cc2)cs1.

What is the InChIKey of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

The InChIKey is OUERTZOAWAXTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F5N4O2S/c22-19(23)32-13-8-6-12(7-9-13)15-11-33-20(27-15)28-17(31)10-30-16-5-3-1-2-4-14(16)18(29-30)21(24,25)26/h6-9,11,19H,1-5,10H2,(H,27,28,31).

What are the key properties of N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide?

N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide has a molecular weight of 486.47 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(difluoromethoxy)phenyl]-1,3-thiazol-2-yl]-2-[3-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-1-yl]acetamide is sourced from PubChem (CID 19523781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).