ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate

C19H20F3N3O4 — CID 7125083

IUPACethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4/c1-4-29-17(27)18(19(20,21)22,24-15-12(2)6-5-11-23-15)25-16(26)13-7-9-14(28-3)10-8-13/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyNGSKFKOAXUDVKO-GOSISDBHSA-N
MW411.38 g/mol
LogP3.06
Rot. Bonds7

About ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate

ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate (PubChem CID 7125083) has the molecular formula C19H20F3N3O4 and a molecular weight of 411.38 g/mol. Its IUPAC name is ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
PubChem CID7125083
Molecular FormulaC19H20F3N3O4
Molecular Weight411.38 g/mol
Exact Mass411.14
IUPAC Nameethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ncccc1C)C(F)(F)F
InChIInChI=1S/C19H20F3N3O4/c1-4-29-17(27)18(19(20,21)22,24-15-12(2)6-5-11-23-15)25-16(26)13-7-9-14(28-3)10-8-13/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1
InChIKeyNGSKFKOAXUDVKO-GOSISDBHSA-N
XLogP3.06
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.38
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate with MolForge

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Related Compounds

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-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 5146392
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
4-methoxy-N-[(3-methyl-2-pyridinyl)carbamoyl]benzamide
CID 888500
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate (CID 7125083) is ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)[C@](NC(=O)c1ccc(OC)cc1)(Nc1ncccc1C)C(F)(F)F.
What is the InChIKey of ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is NGSKFKOAXUDVKO-GOSISDBHSA-N. The full InChI is InChI=1S/C19H20F3N3O4/c1-4-29-17(27)18(19(20,21)22,24-15-12(2)6-5-11-23-15)25-16(26)13-7-9-14(28-3)10-8-13/h5-11H,4H2,1-3H3,(H,23,24)(H,25,26)/t18-/m1/s1.
What are the key properties of ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate?
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 411.38 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 7125083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).