(2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide

C23H22ClF2N5O3 — CID 162533620

IUPAC(2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@H](c1cnccn1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C23H22ClF2N5O3/c24-11-20(32)31(17-3-1-15(2-4-17)19-13-28-14-34-19)21(18-12-27-9-10-29-18)22(33)30-16-5-7-23(25,26)8-6-16/h1-4,9-10,12-14,16,21H,5-8,11H2,(H,30,33)/t21-/m0/s1
InChIKeyCRZIXGHRIRTDLR-NRFANRHFSA-N
MW489.91 g/mol
LogP4.14
Rot. Bonds7

About (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide

(2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide (PubChem CID 162533620) has the molecular formula C23H22ClF2N5O3 and a molecular weight of 489.91 g/mol. Its IUPAC name is (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide.

Molecular Properties

Compound Name(2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
PubChem CID162533620
Molecular FormulaC23H22ClF2N5O3
Molecular Weight489.91 g/mol
Exact Mass489.14
IUPAC Name(2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide
SMILESO=C(NC1CCC(F)(F)CC1)[C@H](c1cnccn1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1
InChIInChI=1S/C23H22ClF2N5O3/c24-11-20(32)31(17-3-1-15(2-4-17)19-13-28-14-34-19)21(18-12-27-9-10-29-18)22(33)30-16-5-7-23(25,26)8-6-16/h1-4,9-10,12-14,16,21H,5-8,11H2,(H,30,33)/t21-/m0/s1
InChIKeyCRZIXGHRIRTDLR-NRFANRHFSA-N
XLogP4.14
TPSA101.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.91
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,4-difluoro-N-[4-(1,3-oxazol-5-yl)phenyl]benzamide
CID 2739169
2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-2-(1H-indol-3-yl)-N-(2-phenylethyl)acetamide
CID 164625038
WO2021219089, INSCoV-501I
CID 162533609
WO2021219089, INSCoV-537I
CID 162533701
WO2021219089, INCoV-600B
CID 162533754
WO2021219089, INCoV-600B (1A)
CID 162533757
WO2021219089, INCoV-600B (1B)
CID 162533758
WO2021219089, INCoV-600B (2)
CID 162533759
WO2021219089, INCoV-600B (2A)
CID 162533760
WO2021219089, INCoV-600B (2B)
CID 162533762
WO2021219089, INCoV-600D
CID 162533773
WO2021219089, INCoV-600F
CID 162533775

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide?
The IUPAC name of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide (CID 162533620) is (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide.
What is the SMILES notation for (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide?
The canonical SMILES for (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide is O=C(NC1CCC(F)(F)CC1)[C@H](c1cnccn1)N(C(=O)CCl)c1ccc(-c2cnco2)cc1.
What is the InChIKey of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide?
The InChIKey is CRZIXGHRIRTDLR-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22ClF2N5O3/c24-11-20(32)31(17-3-1-15(2-4-17)19-13-28-14-34-19)21(18-12-27-9-10-29-18)22(33)30-16-5-7-23(25,26)8-6-16/h1-4,9-10,12-14,16,21H,5-8,11H2,(H,30,33)/t21-/m0/s1.
What are the key properties of (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide?
(2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide has a molecular weight of 489.91 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[N-(2-chloroacetyl)-4-(1,3-oxazol-5-yl)anilino]-N-(4,4-difluorocyclohexyl)-2-pyrazin-2-ylacetamide is sourced from PubChem (CID 162533620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).