[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate

C22H17F4N3O5 — CID 58181728

IUPAC[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate
SMILES[C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1F
InChIInChI=1S/C22H17F4N3O5/c1-12(30)34-18(20(31)28-14-5-8-17(27-2)16(23)11-14)19-21(32)29(9-10-33-19)15-6-3-13(4-7-15)22(24,25)26/h3-8,11,18-19H,9-10H2,1H3,(H,28,31)/t18-,19-/m1/s1
InChIKeySJYZCVAKFOSCOK-RTBURBONSA-N
MW479.39 g/mol
LogP3.70
Rot. Bonds5

About [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate

[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate (PubChem CID 58181728) has the molecular formula C22H17F4N3O5 and a molecular weight of 479.39 g/mol. Its IUPAC name is [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate.

Molecular Properties

Compound Name[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate
PubChem CID58181728
Molecular FormulaC22H17F4N3O5
Molecular Weight479.39 g/mol
Exact Mass479.11
IUPAC Name[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate
SMILES[C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1F
InChIInChI=1S/C22H17F4N3O5/c1-12(30)34-18(20(31)28-14-5-8-17(27-2)16(23)11-14)19-21(32)29(9-10-33-19)15-6-3-13(4-7-15)22(24,25)26/h3-8,11,18-19H,9-10H2,1H3,(H,28,31)/t18-,19-/m1/s1
InChIKeySJYZCVAKFOSCOK-RTBURBONSA-N
XLogP3.70
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetyloxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetic acid
CID 67223125
[(1R)-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-1-[(2R)-4-[2-(cyclopropylmethyl)-3-oxo-1H-isoindol-5-yl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate
CID 58290578
ethyl 2-[3-[(2R)-2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-isocyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]phenoxy]acetate
CID 58290239
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
N-(3-amino-1H-indazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 140562830
(2R)-N-(3-amino-1,2-benzoxazol-6-yl)-2-hydroxy-2-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 58182102
N-(1-aminoisoquinolin-6-yl)-2-hydroxy-2-[3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]acetamide
CID 75153689
[1-[4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-[[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-5-yl]amino]-2-oxoethyl] acetate
CID 67222080
2-acetyloxy-2-[3-oxo-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]morpholin-2-yl]acetic acid
CID 76717395
(2R)-2-acetyloxy-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetic acid;(2R)-N-[4-(aminomethyl)-3-fluorophenyl]-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide;4-ethyl-3-fluoroaniline;[(1R)-2-(4-ethyl-3-fluoroanilino)-1-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-oxoethyl] acetate;(2R)-N-(4-ethyl-3-fluorophenyl)-2-[(2R)-4-[4-fluoro-3-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetamide;methane;methanol
CID 158103692
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
(2R)-N-(3-ethyl-4-isocyanophenyl)-2-hydroxy-2-[(2R)-4-[3-methyl-5-(morpholine-4-carbonyl)phenyl]-3-oxomorpholin-2-yl]acetamide
CID 58290301

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate?
The IUPAC name of [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate (CID 58181728) is [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate.
What is the SMILES notation for [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate?
The canonical SMILES for [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate is [C-]#[N+]c1ccc(NC(=O)[C@H](OC(C)=O)[C@H]2OCCN(c3ccc(C(F)(F)F)cc3)C2=O)cc1F.
What is the InChIKey of [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate?
The InChIKey is SJYZCVAKFOSCOK-RTBURBONSA-N. The full InChI is InChI=1S/C22H17F4N3O5/c1-12(30)34-18(20(31)28-14-5-8-17(27-2)16(23)11-14)19-21(32)29(9-10-33-19)15-6-3-13(4-7-15)22(24,25)26/h3-8,11,18-19H,9-10H2,1H3,(H,28,31)/t18-,19-/m1/s1.
What are the key properties of [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate?
[(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate has a molecular weight of 479.39 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-fluoro-4-isocyanoanilino)-2-oxo-1-[(2R)-3-oxo-4-[4-(trifluoromethyl)phenyl]morpholin-2-yl]ethyl] acetate is sourced from PubChem (CID 58181728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).