tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate

C23H24F4N4O4 — CID 166884364

About tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 166884364) has the molecular formula C23H24F4N4O4 and a molecular weight of 496.46 g/mol. Its IUPAC name is tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
• PubChem CID: 166884364
• Molecular Formula: C23H24F4N4O4
• Molecular Weight: 496.46 g/mol
• Exact Mass: 496.17
• IUPAC Name: tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2nc(NCc3ccc(C(F)(F)F)nc3)oc2c1
• InChI: InChI=1S/C23H24F4N4O4/c1-22(2,3)35-21(32)30-12-15(9-24)13-33-16-5-6-17-18(8-16)34-20(31-17)29-11-14-4-7-19(28-10-14)23(25,26)27/h4-10H,11-13H2,1-3H3,(H,29,31)(H,30,32)/b15-9-
• InChIKey: LEQZOPXLHVXANW-DHDCSXOGSA-N
• XLogP: 5.61
• TPSA: 98.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.46
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate (CID 166884364) is tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate is CC(C)(C)OC(=O)NC/C(=C/F)COc1ccc2nc(NCc3ccc(C(F)(F)F)nc3)oc2c1.

What is the InChIKey of tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?

The InChIKey is LEQZOPXLHVXANW-DHDCSXOGSA-N. The full InChI is InChI=1S/C23H24F4N4O4/c1-22(2,3)35-21(32)30-12-15(9-24)13-33-16-5-6-17-18(8-16)34-20(31-17)29-11-14-4-7-19(28-10-14)23(25,26)27/h4-10H,11-13H2,1-3H3,(H,29,31)(H,30,32)/b15-9-.

What are the key properties of tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate?

tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 496.46 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(Z)-3-fluoro-2-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methylamino]-1,3-benzoxazol-6-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 166884364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).