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

C18H18F3N3O3 — CID 571352

IUPACethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)ccn1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-3-27-16(26)17(18(19,20)21,23-14-11-12(2)9-10-22-14)24-15(25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDABRRBNYTOWZHB-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.05
Rot. Bonds6

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

ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate (PubChem CID 571352) has the molecular formula C18H18F3N3O3 and a molecular weight of 381.35 g/mol. Its IUPAC name is ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
PubChem CID571352
Molecular FormulaC18H18F3N3O3
Molecular Weight381.35 g/mol
Exact Mass381.13
IUPAC Nameethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
SMILESCCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)ccn1)C(F)(F)F
InChIInChI=1S/C18H18F3N3O3/c1-3-27-16(26)17(18(19,20)21,23-14-11-12(2)9-10-22-14)24-15(25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyDABRRBNYTOWZHB-UHFFFAOYSA-N
XLogP3.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (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
methyl 3,3,3-trifluoro-2-[(2-methoxybenzoyl)amino]-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 4671461
ethyl (2R)-2-[(2-chlorobenzoyl)amino]-3,3,3-trifluoro-2-[(5-methyl-2-pyridinyl)amino]propanoate
CID 7035140
ethyl 2-benzamido-3,3,3-trifluoro-2-[2-methoxy-5-(trifluoromethyl)anilino]propanoate
CID 16764104
ethyl (2S)-3,3,3-trifluoro-2-[(2-phenylacetyl)amino]-2-(pyrimidin-2-ylamino)propanoate
CID 40596188
methyl 2-[(3-chlorobenzoyl)amino]-3,3,3-trifluoro-2-(pyridin-2-ylamino)propanoate
CID 3337235
ethyl 2-(2-chloroanilino)-3,3,3-trifluoro-2-(pyridine-3-carbonylamino)propanoate
CID 4294357
ethyl (2R)-3,3,3-trifluoro-2-[(4-methoxybenzoyl)amino]-2-[(3-methyl-2-pyridinyl)amino]propanoate
CID 7125083
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate?
The IUPAC name of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate (CID 571352) is ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate.
What is the SMILES notation for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate?
The canonical SMILES for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate is CCOC(=O)C(NC(=O)c1ccccc1)(Nc1cc(C)ccn1)C(F)(F)F.
What is the InChIKey of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate?
The InChIKey is DABRRBNYTOWZHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O3/c1-3-27-16(26)17(18(19,20)21,23-14-11-12(2)9-10-22-14)24-15(25)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate?
ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate has a molecular weight of 381.35 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate is sourced from PubChem (CID 571352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).