ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate

C14H13F4N5O3 — CID 3581473

IUPACethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nn1cnnc1)C(F)(F)F
InChIInChI=1S/C14H13F4N5O3/c1-2-26-12(25)13(14(16,17)18,22-23-7-19-20-8-23)21-11(24)9-3-5-10(15)6-4-9/h3-8,22H,2H2,1H3,(H,21,24)
InChIKeyKOAWHMIANRUDSN-UHFFFAOYSA-N
MW375.28 g/mol
LogP1.21
Rot. Bonds6

About ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate

ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate (PubChem CID 3581473) has the molecular formula C14H13F4N5O3 and a molecular weight of 375.28 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
PubChem CID3581473
Molecular FormulaC14H13F4N5O3
Molecular Weight375.28 g/mol
Exact Mass375.10
IUPAC Nameethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate
SMILESCCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nn1cnnc1)C(F)(F)F
InChIInChI=1S/C14H13F4N5O3/c1-2-26-12(25)13(14(16,17)18,22-23-7-19-20-8-23)21-11(24)9-3-5-10(15)6-4-9/h3-8,22H,2H2,1H3,(H,21,24)
InChIKeyKOAWHMIANRUDSN-UHFFFAOYSA-N
XLogP1.21
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(benzylamino)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 56696656
ethyl (2S)-2-anilino-2-benzamido-3,3,3-trifluoropropanoate
CID 7195837
ethyl 2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]propanoate
CID 5322265
ethyl 3,3,3-trifluoro-2-(2-fluoroanilino)-2-[(4-methoxybenzoyl)amino]propanoate
CID 3803099
ethyl 2-acetamido-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 573157
ethyl 2-(ethoxycarbonylamino)-3,3,3-trifluoro-2-[(4-fluorophenyl)methylamino]propanoate
CID 2802322
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-benzamido-3,3,3-trifluoro-2-[(4-methyl-2-pyridinyl)amino]propanoate
CID 571352
ethyl (2S)-2-benzamido-3,3,3-trifluoro-2-(3-methylanilino)propanoate
CID 7037329
ethyl (2R)-3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]propanoate
CID 98124950
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 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate (CID 3581473) is ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate is CCOC(=O)C(NC(=O)c1ccc(F)cc1)(Nn1cnnc1)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate?
The InChIKey is KOAWHMIANRUDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F4N5O3/c1-2-26-12(25)13(14(16,17)18,22-23-7-19-20-8-23)21-11(24)9-3-5-10(15)6-4-9/h3-8,22H,2H2,1H3,(H,21,24).
What are the key properties of ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate?
ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate has a molecular weight of 375.28 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-(1,2,4-triazol-4-ylamino)propanoate is sourced from PubChem (CID 3581473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).