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

C24H28F4N4O4 — CID 70819749

IUPACN-[(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
SMILESCc1cc([C@@H](C)O[C@H]2OCCN(C/C(N)=N\NC(=O)CO)C2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F4N4O4/c1-14-9-17(11-18(10-14)24(26,27)28)15(2)36-23-22(16-3-5-19(25)6-4-16)32(7-8-35-23)12-20(29)30-31-21(34)13-33/h3-6,9-11,15,22-23,33H,7-8,12-13H2,1-2H3,(H2,29,30)(H,31,34)/t15-,22?,23-/m1/s1
InChIKeyMMEJGFFBEISMEC-FQFNWLPQSA-N
MW512.50 g/mol
LogP3.01
Rot. Bonds8

About 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

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 (PubChem CID 70819749) has the molecular formula C24H28F4N4O4 and a molecular weight of 512.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID70819749
Molecular FormulaC24H28F4N4O4
Molecular Weight512.50 g/mol
Exact Mass512.20
IUPAC NameN-[(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
SMILESCc1cc([C@@H](C)O[C@H]2OCCN(C/C(N)=N\NC(=O)CO)C2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C24H28F4N4O4/c1-14-9-17(11-18(10-14)24(26,27)28)15(2)36-23-22(16-3-5-19(25)6-4-16)32(7-8-35-23)12-20(29)30-31-21(34)13-33/h3-6,9-11,15,22-23,33H,7-8,12-13H2,1-2H3,(H2,29,30)(H,31,34)/t15-,22?,23-/m1/s1
InChIKeyMMEJGFFBEISMEC-FQFNWLPQSA-N
XLogP3.01
TPSA109.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.50
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
(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
2-[(2R,3S)-2-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]acetic acid
CID 10185141
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
[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
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,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-[[(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
4-[[(2R,3S)-2-[(1R)-1-(3,5-dimethylphenyl)ethoxy]-3-(4-fluorophenyl)morpholin-4-yl]methyl]-1,3-dihydroimidazol-2-one
CID 54251988

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc([C@@H](C)O[C@H]2OCCN(C/C(N)=N\NC(=O)CO)C2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is MMEJGFFBEISMEC-FQFNWLPQSA-N. The full InChI is InChI=1S/C24H28F4N4O4/c1-14-9-17(11-18(10-14)24(26,27)28)15(2)36-23-22(16-3-5-19(25)6-4-16)32(7-8-35-23)12-20(29)30-31-21(34)13-33/h3-6,9-11,15,22-23,33H,7-8,12-13H2,1-2H3,(H2,29,30)(H,31,34)/t15-,22?,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 512.50 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 70819749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).