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

C25H27F7N4O3 — CID 143854211

IUPAC3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane
SMILESCC.C[C@@H](OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F7N4O3.C2H6/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;1-2/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35);1-2H3/t12-,19?,20?;/m1./s1
InChIKeyVIDONPLYCQQVOS-YOXFIEJESA-N
MW564.50 g/mol
LogP5.98
Rot. Bonds6

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

3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane (PubChem CID 143854211) has the molecular formula C25H27F7N4O3 and a molecular weight of 564.50 g/mol. Its IUPAC name is 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane.

Molecular Properties

Compound Name3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane
PubChem CID143854211
Molecular FormulaC25H27F7N4O3
Molecular Weight564.50 g/mol
Exact Mass564.20
IUPAC Name3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane
SMILESCC.C[C@@H](OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C23H21F7N4O3.C2H6/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;1-2/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35);1-2H3/t12-,19?,20?;/m1./s1
InChIKeyVIDONPLYCQQVOS-YOXFIEJESA-N
XLogP5.98
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane?
The IUPAC name of 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane (CID 143854211) is 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane.
What is the SMILES notation for 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane?
The canonical SMILES for 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane is CC.C[C@@H](OC1OCCN(Cc2n[nH]c(=O)[nH]2)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane?
The InChIKey is VIDONPLYCQQVOS-YOXFIEJESA-N. The full InChI is InChI=1S/C23H21F7N4O3.C2H6/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;1-2/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H2,31,32,33,35);1-2H3/t12-,19?,20?;/m1./s1.
What are the key properties of 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane?
3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane has a molecular weight of 564.50 g/mol, XLogP of 5.98, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one;ethane is sourced from PubChem (CID 143854211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).