ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate

C19H19F3N2O3 — CID 7037329

IUPACethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-3-27-17(26)18(19(20,21)22,23-15-11-7-8-13(2)12-15)24-16(25)14-9-5-4-6-10-14/h4-12,23H,3H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyPNTKESUTOCDXCC-SFHVURJKSA-N
MW380.37 g/mol
LogP3.66
Rot. Bonds6

About ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate

ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate (PubChem CID 7037329) has the molecular formula C19H19F3N2O3 and a molecular weight of 380.37 g/mol. Its IUPAC name is ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
PubChem CID7037329
Molecular FormulaC19H19F3N2O3
Molecular Weight380.37 g/mol
Exact Mass380.13
IUPAC Nameethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cccc(C)c1)C(F)(F)F
InChIInChI=1S/C19H19F3N2O3/c1-3-27-17(26)18(19(20,21)22,23-15-11-7-8-13(2)12-15)24-16(25)14-9-5-4-6-10-14/h4-12,23H,3H2,1-2H3,(H,24,25)/t18-/m0/s1
InChIKeyPNTKESUTOCDXCC-SFHVURJKSA-N
XLogP3.66
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.37
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl (2R)-2-benzamido-2-(3,4-dichloroanilino)-3,3,3-trifluoropropanoate
CID 42583543
ethyl 2-(3-chloroanilino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 2802328
ethyl (2R)-2-(3-chloro-4-fluoroanilino)-3,3,3-trifluoro-2-[(3-methylbenzoyl)amino]propanoate
CID 42555442
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl 2-(3-acetylanilino)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]propanoate
CID 4103973
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2R)-3,3,3-trifluoro-2-hydroxy-2-[(3-methylbenzoyl)amino]propanoate
CID 7195963
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
CID 4117190
ethyl (2R)-2-(benzylamino)-2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoropropanoate
CID 7037481
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate?
The IUPAC name of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate (CID 7037329) is ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate.
What is the SMILES notation for ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate?
The canonical SMILES for ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate is CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1cccc(C)c1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate?
The InChIKey is PNTKESUTOCDXCC-SFHVURJKSA-N. The full InChI is InChI=1S/C19H19F3N2O3/c1-3-27-17(26)18(19(20,21)22,23-15-11-7-8-13(2)12-15)24-16(25)14-9-5-4-6-10-14/h4-12,23H,3H2,1-2H3,(H,24,25)/t18-/m0/s1.
What are the key properties of ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate?
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate has a molecular weight of 380.37 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate is sourced from PubChem (CID 7037329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).