tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate

C28H24ClF4N5O5 — CID 168875319

About tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate

tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate (PubChem CID 168875319) has the molecular formula C28H24ClF4N5O5 and a molecular weight of 621.98 g/mol. Its IUPAC name is tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate
• PubChem CID: 168875319
• Molecular Formula: C28H24ClF4N5O5
• Molecular Weight: 621.98 g/mol
• Exact Mass: 621.14
• IUPAC Name: tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate
• SMILES: COc1cn(C(F)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
• InChI: InChI=1S/C28H24ClF4N5O5/c1-27(2,3)43-26(41)15-5-8-17(9-6-15)34-25(40)24(30)37-13-21(42-4)19(12-23(37)39)18-11-16(29)7-10-20(18)38-14-22(35-36-38)28(31,32)33/h5-14,24H,1-4H3,(H,34,40)
• InChIKey: DNTQGIVCCFVXIS-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 117.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.98
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate?

The IUPAC name of tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate (CID 168875319) is tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate.

What is the SMILES notation for tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate?

The canonical SMILES for tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate is COc1cn(C(F)C(=O)Nc2ccc(C(=O)OC(C)(C)C)cc2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1.

What is the InChIKey of tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate?

The InChIKey is DNTQGIVCCFVXIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClF4N5O5/c1-27(2,3)43-26(41)15-5-8-17(9-6-15)34-25(40)24(30)37-13-21(42-4)19(12-23(37)39)18-11-16(29)7-10-20(18)38-14-22(35-36-38)28(31,32)33/h5-14,24H,1-4H3,(H,34,40).

What are the key properties of tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate?

tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate has a molecular weight of 621.98 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[4-[5-chloro-2-[4-(trifluoromethyl)triazol-1-yl]phenyl]-5-methoxy-2-oxo-1-pyridinyl]-2-fluoroacetyl]amino]benzoate is sourced from PubChem (CID 168875319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).