2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide

C33H37F2N5O6 — CID 143897084

IUPAC2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide
SMILESCC(Cc1ccccc1)NC(=O)C(C)(F)F.[H]/N=C/c1cc(O)ccc1Nc1cccc(C(=O)NCCN2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C21H22N4O5.C12H15F2NO/c1-21(2)19(28)25(20(29)30-21)9-8-23-18(27)13-4-3-5-15(10-13)24-17-7-6-16(26)11-14(17)12-22;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h3-7,10-12,22,24,26H,8-9H2,1-2H3,(H,23,27);3-7,9H,8H2,1-2H3,(H,15,16)/b22-12+;
InChIKeyGSBNZZPNVHRKFC-RSRKELGKSA-N
MW637.68 g/mol
LogP5.01
Rot. Bonds11

About 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide

2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide (PubChem CID 143897084) has the molecular formula C33H37F2N5O6 and a molecular weight of 637.68 g/mol. Its IUPAC name is 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide.

Molecular Properties

Compound Name2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide
PubChem CID143897084
Molecular FormulaC33H37F2N5O6
Molecular Weight637.68 g/mol
Exact Mass637.27
IUPAC Name2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide
SMILESCC(Cc1ccccc1)NC(=O)C(C)(F)F.[H]/N=C/c1cc(O)ccc1Nc1cccc(C(=O)NCCN2C(=O)OC(C)(C)C2=O)c1
InChIInChI=1S/C21H22N4O5.C12H15F2NO/c1-21(2)19(28)25(20(29)30-21)9-8-23-18(27)13-4-3-5-15(10-13)24-17-7-6-16(26)11-14(17)12-22;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h3-7,10-12,22,24,26H,8-9H2,1-2H3,(H,23,27);3-7,9H,8H2,1-2H3,(H,15,16)/b22-12+;
InChIKeyGSBNZZPNVHRKFC-RSRKELGKSA-N
XLogP5.01
TPSA160.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.68
LogP ≤ 55.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide?
The IUPAC name of 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide (CID 143897084) is 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide.
What is the SMILES notation for 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide?
The canonical SMILES for 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide is CC(Cc1ccccc1)NC(=O)C(C)(F)F.[H]/N=C/c1cc(O)ccc1Nc1cccc(C(=O)NCCN2C(=O)OC(C)(C)C2=O)c1.
What is the InChIKey of 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide?
The InChIKey is GSBNZZPNVHRKFC-RSRKELGKSA-N. The full InChI is InChI=1S/C21H22N4O5.C12H15F2NO/c1-21(2)19(28)25(20(29)30-21)9-8-23-18(27)13-4-3-5-15(10-13)24-17-7-6-16(26)11-14(17)12-22;1-9(15-11(16)12(2,13)14)8-10-6-4-3-5-7-10/h3-7,10-12,22,24,26H,8-9H2,1-2H3,(H,23,27);3-7,9H,8H2,1-2H3,(H,15,16)/b22-12+;.
What are the key properties of 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide?
2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide has a molecular weight of 637.68 g/mol, XLogP of 5.01, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-(1-phenylpropan-2-yl)propanamide;N-[2-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)ethyl]-3-(4-hydroxy-2-methanimidoylanilino)benzamide is sourced from PubChem (CID 143897084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).