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

C17H18F6N4O3 — CID 143865080

IUPAC3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](O[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)CCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6N4O3/c1-9(10-4-11(16(18,19)20)6-12(5-10)17(21,22)23)30-14-8-27(2-3-29-14)7-13-24-15(28)26-25-13/h4-6,9,14H,2-3,7-8H2,1H3,(H2,24,25,26,28)/t9-,14-/m1/s1
InChIKeyZVKVQQCCSYIGKT-YMTOWFKASA-N
MW440.34 g/mol
LogP3.07
Rot. Bonds5

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

3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 143865080) has the molecular formula C17H18F6N4O3 and a molecular weight of 440.34 g/mol. Its IUPAC name is 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID143865080
Molecular FormulaC17H18F6N4O3
Molecular Weight440.34 g/mol
Exact Mass440.13
IUPAC Name3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESC[C@@H](O[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)CCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F6N4O3/c1-9(10-4-11(16(18,19)20)6-12(5-10)17(21,22)23)30-14-8-27(2-3-29-14)7-13-24-15(28)26-25-13/h4-6,9,14H,2-3,7-8H2,1H3,(H2,24,25,26,28)/t9-,14-/m1/s1
InChIKeyZVKVQQCCSYIGKT-YMTOWFKASA-N
XLogP3.07
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.34
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-bis(phenylmethoxy)phosphanyl-5-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-4H-1,2,4-triazol-3-one;fluorobenzene
CID 143940736
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
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
3-[[3-phenyl-2-[1-[3-propan-2-yloxy-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 135452903
[3-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-methylmorpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 137295780
[3-[[(2R,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 137184358
3-[[2-[[3-(1,1-difluoroethyl)-5-(trifluoromethyl)phenyl]methoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137068361
6-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-5-(4-fluorophenyl)-3,6-dihydro-2H-1,4-oxazine
CID 59878030
4-[[(2R,3S,4S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)oxan-4-yl]methyl]-1-methylpiperazin-2-one
CID 87980922
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
[3-[[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-5-oxo-4H-1,2,4-triazol-1-yl]phosphonic acid
CID 159081460
5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,2,4-triazolidin-3-one
CID 10280285

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one (CID 143865080) is 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is C[C@@H](O[C@@H]1CN(Cc2n[nH]c(=O)[nH]2)CCO1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is ZVKVQQCCSYIGKT-YMTOWFKASA-N. The full InChI is InChI=1S/C17H18F6N4O3/c1-9(10-4-11(16(18,19)20)6-12(5-10)17(21,22)23)30-14-8-27(2-3-29-14)7-13-24-15(28)26-25-13/h4-6,9,14H,2-3,7-8H2,1H3,(H2,24,25,26,28)/t9-,14-/m1/s1.
What are the key properties of 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 440.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 143865080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).