1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

C25H15F6N5O3 — CID 88859077

About 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate

1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (PubChem CID 88859077) has the molecular formula C25H15F6N5O3 and a molecular weight of 547.42 g/mol. Its IUPAC name is 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

Molecular Properties

• Compound Name: 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• PubChem CID: 88859077
• Molecular Formula: C25H15F6N5O3
• Molecular Weight: 547.42 g/mol
• Exact Mass: 547.11
• IUPAC Name: 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
• SMILES: C#CC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C25H15F6N5O3/c1-2-20(16-5-12-21(32-13-16)24(26,27)28)38-23(37)34-17-6-3-15(4-7-17)22-33-14-36(35-22)18-8-10-19(11-9-18)39-25(29,30)31/h1,3-14,20H,(H,34,37)
• InChIKey: ZCQJXOMNQVAOJP-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 91.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The IUPAC name of 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate (CID 88859077) is 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate.

What is the SMILES notation for 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The canonical SMILES for 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is C#CC(OC(=O)Nc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

The InChIKey is ZCQJXOMNQVAOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F6N5O3/c1-2-20(16-5-12-21(32-13-16)24(26,27)28)38-23(37)34-17-6-3-15(4-7-17)22-33-14-36(35-22)18-8-10-19(11-9-18)39-25(29,30)31/h1,3-14,20H,(H,34,37).

What are the key properties of 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate?

1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate has a molecular weight of 547.42 g/mol, XLogP of 6.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(trifluoromethyl)-3-pyridinyl]prop-2-ynyl N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate is sourced from PubChem (CID 88859077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).