3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one

C23H21F7N4O3 — CID 135872774

About 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 135872774) has the molecular formula C23H21F7N4O3 and a molecular weight of 536.44 g/mol. Its IUPAC name is 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

• Compound Name: 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one
• PubChem CID: 135872774
• Molecular Formula: C23H21F7N4O3
• Molecular Weight: 536.44 g/mol
• Exact Mass: 536.16
• IUPAC Name: 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one
• SMILES: [2H]C([2H])(c1n[nH]c(=O)[nH]1)N1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1
• InChI: InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19?,20-/m1/s1/i11D2
• InChIKey: ATALOFNDEOCMKK-DLEHUXBNSA-N
• XLogP: 4.95
• TPSA: 83.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.44
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one?

The IUPAC name of 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 135872774) is 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one.

What is the SMILES notation for 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one?

The canonical SMILES for 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one is [2H]C([2H])(c1n[nH]c(=O)[nH]1)N1CCO[C@H](O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1c1ccc(F)cc1.

What is the InChIKey of 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one?

The InChIKey is ATALOFNDEOCMKK-DLEHUXBNSA-N. The full InChI is InChI=1S/C23H21F7N4O3/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)37-20-19(13-2-4-17(24)5-3-13)34(6-7-36-20)11-18-31-21(35)33-32-18/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35)/t12-,19?,20-/m1/s1/i11D2.

What are the key properties of 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one?

3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 536.44 g/mol, XLogP of 4.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]-dideuteriomethyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 135872774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).