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

C17H17F3N4O3 — CID 40596188

IUPACethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C17H17F3N4O3/c1-2-27-14(26)16(17(18,19)20,24-15-21-9-6-10-22-15)23-13(25)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,23,25)(H,21,22,24)/t16-/m1/s1
InChIKeyCOMLSVMXMUQJGL-MRXNPFEDSA-N
MW382.34 g/mol
LogP2.07
Rot. Bonds7

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

ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate (PubChem CID 40596188) has the molecular formula C17H17F3N4O3 and a molecular weight of 382.34 g/mol. Its IUPAC name is ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
PubChem CID40596188
Molecular FormulaC17H17F3N4O3
Molecular Weight382.34 g/mol
Exact Mass382.13
IUPAC Nameethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ncccn1)C(F)(F)F
InChIInChI=1S/C17H17F3N4O3/c1-2-27-14(26)16(17(18,19)20,24-15-21-9-6-10-22-15)23-13(25)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,23,25)(H,21,22,24)/t16-/m1/s1
InChIKeyCOMLSVMXMUQJGL-MRXNPFEDSA-N
XLogP2.07
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(4-sulfamoylanilino)propanoate
CID 46499839
ethyl 2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]propanoate
CID 563571
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-(propanoylamino)propanoate
CID 2817481
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl (2S)-3,3,3-trifluoro-2-(furan-2-carbonylamino)-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 29093375
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
3-ethoxy-2-methyl-3-oxo-2-[(2-phenylacetyl)amino]propanoic acid
CID 134098342
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate?
The IUPAC name of ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate (CID 40596188) is ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate.
What is the SMILES notation for ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate?
The canonical SMILES for ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate is CCOC(=O)[C@@](NC(=O)Cc1ccccc1)(Nc1ncccn1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate?
The InChIKey is COMLSVMXMUQJGL-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H17F3N4O3/c1-2-27-14(26)16(17(18,19)20,24-15-21-9-6-10-22-15)23-13(25)11-12-7-4-3-5-8-12/h3-10H,2,11H2,1H3,(H,23,25)(H,21,22,24)/t16-/m1/s1.
What are the key properties of ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate?
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate has a molecular weight of 382.34 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate is sourced from PubChem (CID 40596188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).