4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine

C26H28F4N2O2 — CID 70198464

IUPAC4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
SMILESCC#CC(C1CCN1)N1CCOC(O[C@H](C)c2cccc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C26H28F4N2O2/c1-3-5-23(22-12-13-31-22)32-14-15-33-25(24(32)18-8-10-21(27)11-9-18)34-17(2)19-6-4-7-20(16-19)26(28,29)30/h4,6-11,16-17,22-25,31H,12-15H2,1-2H3/t17-,22?,23?,24?,25?/m1/s1
InChIKeyKWYHKLITFPEASJ-OVPKROOUSA-N
MW476.51 g/mol
LogP5.08
Rot. Bonds6

About 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine

4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine (PubChem CID 70198464) has the molecular formula C26H28F4N2O2 and a molecular weight of 476.51 g/mol. Its IUPAC name is 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine.

Molecular Properties

Compound Name4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
PubChem CID70198464
Molecular FormulaC26H28F4N2O2
Molecular Weight476.51 g/mol
Exact Mass476.21
IUPAC Name4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
SMILESCC#CC(C1CCN1)N1CCOC(O[C@H](C)c2cccc(C(F)(F)F)c2)C1c1ccc(F)cc1
InChIInChI=1S/C26H28F4N2O2/c1-3-5-23(22-12-13-31-22)32-14-15-33-25(24(32)18-8-10-21(27)11-9-18)34-17(2)19-6-4-7-20(16-19)26(28,29)30/h4,6-11,16-17,22-25,31H,12-15H2,1-2H3/t17-,22?,23?,24?,25?/m1/s1
InChIKeyKWYHKLITFPEASJ-OVPKROOUSA-N
XLogP5.08
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[4-(azetidin-1-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 56998474
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
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
(2R,3S)-3-(4-fluorophenyl)-2-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 142646309
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
(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
CID 11114153
3-(4-fluorophenyl)-2-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholine
CID 21348560
(Z)-[1-amino-2-[(2S,3R)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]ethylidene]urea
CID 143854196
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
methyl N-[(Z)-[1-amino-2-[(2S,3R)-2-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl](114C)ethylidene]amino]carbamate
CID 11455865
2-[5-[[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1H-1,2,4-triazol-3-yl]-N,N-dimethylaniline
CID 158708508
2-[fluoro-[3-(trifluoromethyl)phenyl]methyl]azetidine
CID 105492174

Frequently Asked Questions

What is the IUPAC name of 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
The IUPAC name of 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine (CID 70198464) is 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine.
What is the SMILES notation for 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
The canonical SMILES for 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine is CC#CC(C1CCN1)N1CCOC(O[C@H](C)c2cccc(C(F)(F)F)c2)C1c1ccc(F)cc1.
What is the InChIKey of 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
The InChIKey is KWYHKLITFPEASJ-OVPKROOUSA-N. The full InChI is InChI=1S/C26H28F4N2O2/c1-3-5-23(22-12-13-31-22)32-14-15-33-25(24(32)18-8-10-21(27)11-9-18)34-17(2)19-6-4-7-20(16-19)26(28,29)30/h4,6-11,16-17,22-25,31H,12-15H2,1-2H3/t17-,22?,23?,24?,25?/m1/s1.
What are the key properties of 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine?
4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine has a molecular weight of 476.51 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(azetidin-2-yl)but-2-ynyl]-3-(4-fluorophenyl)-2-[(1R)-1-[3-(trifluoromethyl)phenyl]ethoxy]morpholine is sourced from PubChem (CID 70198464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).