ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate

C18H17F3N2O3 — CID 7195837

IUPACethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3/c1-2-26-16(25)17(18(19,20)21,22-14-11-7-4-8-12-14)23-15(24)13-9-5-3-6-10-13/h3-12,22H,2H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyJBACROGFNDDGMY-KRWDZBQOSA-N
MW366.34 g/mol
LogP3.35
Rot. Bonds6

About ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate

ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate (PubChem CID 7195837) has the molecular formula C18H17F3N2O3 and a molecular weight of 366.34 g/mol. Its IUPAC name is ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
PubChem CID7195837
Molecular FormulaC18H17F3N2O3
Molecular Weight366.34 g/mol
Exact Mass366.12
IUPAC Nameethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
SMILESCCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccccc1)C(F)(F)F
InChIInChI=1S/C18H17F3N2O3/c1-2-26-16(25)17(18(19,20)21,22-14-11-7-4-8-12-14)23-15(24)13-9-5-3-6-10-13/h3-12,22H,2H2,1H3,(H,23,24)/t17-/m0/s1
InChIKeyJBACROGFNDDGMY-KRWDZBQOSA-N
XLogP3.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.35
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-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl (2R)-2-acetamido-2-anilino-3,3,3-trifluoropropanoate
CID 7037296
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 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 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-(4-sulfamoylphenyl)hydrazinyl]propanoate
CID 4117190
ethyl 3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[2-(trifluoromethyl)anilino]propanoate
CID 4103970
ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl 3,3,3-trifluoro-2-(4-methylanilino)-2-(phenylmethoxycarbonylamino)propanoate
CID 3654902
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate (CID 7195837) is ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate is CCOC(=O)[C@@](NC(=O)c1ccccc1)(Nc1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate?
The InChIKey is JBACROGFNDDGMY-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H17F3N2O3/c1-2-26-16(25)17(18(19,20)21,22-14-11-7-4-8-12-14)23-15(24)13-9-5-3-6-10-13/h3-12,22H,2H2,1H3,(H,23,24)/t17-/m0/s1.
What are the key properties of ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate?
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate has a molecular weight of 366.34 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate is sourced from PubChem (CID 7195837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).