2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate

C22H20ClF5N4O6S — CID 87869118

IUPAC2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate
SMILESO=C(N[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)N(c1ccc(N2CCOCC2=O)cc1)C(F)(F)F)OCC(F)F
InChIInChI=1S/C22H20ClF5N4O6S/c23-16-6-5-15(39-16)19(34)29-9-14(30-21(36)38-10-17(24)25)20(35)32(22(26,27)28)13-3-1-12(2-4-13)31-7-8-37-11-18(31)33/h1-6,14,17H,7-11H2,(H,29,34)(H,30,36)/t14-/m1/s1
InChIKeyJQUISJPMSIYXNZ-CQSZACIVSA-N
MW598.93 g/mol
LogP3.41
Rot. Bonds9

About 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate

2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate (PubChem CID 87869118) has the molecular formula C22H20ClF5N4O6S and a molecular weight of 598.93 g/mol. Its IUPAC name is 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate
PubChem CID87869118
Molecular FormulaC22H20ClF5N4O6S
Molecular Weight598.93 g/mol
Exact Mass598.07
IUPAC Name2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate
SMILESO=C(N[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)N(c1ccc(N2CCOCC2=O)cc1)C(F)(F)F)OCC(F)F
InChIInChI=1S/C22H20ClF5N4O6S/c23-16-6-5-15(39-16)19(34)29-9-14(30-21(36)38-10-17(24)25)20(35)32(22(26,27)28)13-3-1-12(2-4-13)31-7-8-37-11-18(31)33/h1-6,14,17H,7-11H2,(H,29,34)(H,30,36)/t14-/m1/s1
InChIKeyJQUISJPMSIYXNZ-CQSZACIVSA-N
XLogP3.41
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.93
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate?
The IUPAC name of 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate (CID 87869118) is 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate.
What is the SMILES notation for 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate?
The canonical SMILES for 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate is O=C(N[C@H](CNC(=O)c1ccc(Cl)s1)C(=O)N(c1ccc(N2CCOCC2=O)cc1)C(F)(F)F)OCC(F)F.
What is the InChIKey of 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate?
The InChIKey is JQUISJPMSIYXNZ-CQSZACIVSA-N. The full InChI is InChI=1S/C22H20ClF5N4O6S/c23-16-6-5-15(39-16)19(34)29-9-14(30-21(36)38-10-17(24)25)20(35)32(22(26,27)28)13-3-1-12(2-4-13)31-7-8-37-11-18(31)33/h1-6,14,17H,7-11H2,(H,29,34)(H,30,36)/t14-/m1/s1.
What are the key properties of 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate?
2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate has a molecular weight of 598.93 g/mol, XLogP of 3.41, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoroethyl N-[(2R)-3-[(5-chlorothiophene-2-carbonyl)amino]-1-oxo-1-[4-(3-oxomorpholin-4-yl)-N-(trifluoromethyl)anilino]propan-2-yl]carbamate is sourced from PubChem (CID 87869118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).