ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate

C18H19F3N4O4 — CID 657812

IUPACethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1OCC)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C18H19F3N4O4/c1-3-28-13-9-6-5-8-12(13)14(26)24-17(18(19,20)21,15(27)29-4-2)25-16-22-10-7-11-23-16/h5-11H,3-4H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXIHAMTJUWXQIBL-UHFFFAOYSA-N
MW412.37 g/mol
LogP2.54
Rot. Bonds8

About ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate

ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate (PubChem CID 657812) has the molecular formula C18H19F3N4O4 and a molecular weight of 412.37 g/mol. Its IUPAC name is ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate
PubChem CID657812
Molecular FormulaC18H19F3N4O4
Molecular Weight412.37 g/mol
Exact Mass412.14
IUPAC Nameethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1OCC)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C18H19F3N4O4/c1-3-28-13-9-6-5-8-12(13)14(26)24-17(18(19,20)21,15(27)29-4-2)25-16-22-10-7-11-23-16/h5-11H,3-4H2,1-2H3,(H,24,26)(H,22,23,25)
InChIKeyXIHAMTJUWXQIBL-UHFFFAOYSA-N
XLogP2.54
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.37
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Eleclazine
CID 71183216
Sun 8399
CID 131339
3-Methyl-4-[4-(4-pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328103
4-[4-(4-Pyrimidin-2-yl-piperazin-1-yl)-butyl]-4H-benzo[f][1,4]oxazepin-5-one
CID 18328121
(S)-N-ethyl-N-(2-(1-phenylethylamino)pyrimidin-4-yl)-2,3-dihydrobenzofuran-7-carboxamide
CID 46886479
4-[(4-Methoxypyrimidin-2-yl)methyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183304
4-(2-Pyrimidin-2-ylethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71183318
2-ethoxy-N-[2-[(3-methyl-2-pyridinyl)amino]-2-oxoethyl]benzamide
CID 18107041
(E)-but-2-enedioic acid;3-chloro-4-[4-(5-pyrimidin-2-yl-3,6-dihydro-2H-pyridin-1-yl)butyl]-1,4-benzoxazepin-5-one
CID 46905546
[2-Oxo-2-(pyrimidin-2-ylamino)ethyl] 3-(difluoromethoxy)benzoate
CID 2410139
2-(difluoromethoxy)-N-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 4789743
2-[(2-Ethoxyphenyl)carbonyl]-5-(4-methoxypyrimidin-2-yl)octahydropyrrolo[3,4-c]pyrrole
CID 52917316

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate (CID 657812) is ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate is CCOC(=O)C(NC(=O)c1ccccc1OCC)(Nc1ncccn1)C(F)(F)F.
What is the InChIKey of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate?
The InChIKey is XIHAMTJUWXQIBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O4/c1-3-28-13-9-6-5-8-12(13)14(26)24-17(18(19,20)21,15(27)29-4-2)25-16-22-10-7-11-23-16/h5-11H,3-4H2,1-2H3,(H,24,26)(H,22,23,25).
What are the key properties of ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate?
ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate has a molecular weight of 412.37 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethoxybenzoyl)amino]-3,3,3-trifluoro-2-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 657812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).