2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid

C22H20F7NO4 — CID 10185141

IUPAC2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
SMILESC[C@@H](O[C@H]1OCCN(CC(=O)O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F7NO4/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)34-20-19(13-2-4-17(23)5-3-13)30(6-7-33-20)11-18(31)32/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32)/t12-,19?,20-/m1/s1
InChIKeyGVUDZYIEVYAUSY-YVWJQDNMSA-N
MW495.39 g/mol
LogP5.43
Rot. Bonds6

About 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid

2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid (PubChem CID 10185141) has the molecular formula C22H20F7NO4 and a molecular weight of 495.39 g/mol. Its IUPAC name is 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
PubChem CID10185141
Molecular FormulaC22H20F7NO4
Molecular Weight495.39 g/mol
Exact Mass495.13
IUPAC Name2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
SMILESC[C@@H](O[C@H]1OCCN(CC(=O)O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C22H20F7NO4/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)34-20-19(13-2-4-17(23)5-3-13)30(6-7-33-20)11-18(31)32/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32)/t12-,19?,20-/m1/s1
InChIKeyGVUDZYIEVYAUSY-YVWJQDNMSA-N
XLogP5.43
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.39
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-[[(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
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
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
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
N-[(E)-[1-amino-2-[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]ethylidene]amino]-2-hydroxyacetamide
CID 70819749
N-[(Z)-[1-amino-2-[(2R,3S)-3-(4-fluorophenyl)-2-[(1R)-1-[3-methyl-5-(trifluoromethyl)phenyl]ethoxy]morpholin-4-yl]ethylidene]amino]-2-hydroxyacetamide
CID 59593769
[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
(2R,3S)-4-(4-azidobut-2-ynyl)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholine
CID 11114153
[benzoyloxy-[3-[[(2R,3S)-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]phosphoryl] benzoate
CID 135871216
[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
(2S)-2-[4-benzyl-3-(4-fluorophenyl)morpholin-2-yl]oxy-2-[3,5-bis(trifluoromethyl)phenyl]ethanol
CID 87813267

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid?
The IUPAC name of 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid (CID 10185141) is 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid.
What is the SMILES notation for 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid?
The canonical SMILES for 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid is C[C@@H](O[C@H]1OCCN(CC(=O)O)C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid?
The InChIKey is GVUDZYIEVYAUSY-YVWJQDNMSA-N. The full InChI is InChI=1S/C22H20F7NO4/c1-12(14-8-15(21(24,25)26)10-16(9-14)22(27,28)29)34-20-19(13-2-4-17(23)5-3-13)30(6-7-33-20)11-18(31)32/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32)/t12-,19?,20-/m1/s1.
What are the key properties of 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid?
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid has a molecular weight of 495.39 g/mol, XLogP of 5.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid is sourced from PubChem (CID 10185141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).