ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C14H14ClF3N4O4 — CID 1471564

IUPACethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H14ClF3N4O4/c1-3-25-13(24)9-5-10(26-21-9)12(23)20-22(2)11-8(15)4-7(6-19-11)14(16,17)18/h4,6,10H,3,5H2,1-2H3,(H,20,23)/t10-/m0/s1
InChIKeyJAXKNEPBYSBXDC-JTQLQIEISA-N
MW394.74 g/mol
LogP1.93
Rot. Bonds5

About ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 1471564) has the molecular formula C14H14ClF3N4O4 and a molecular weight of 394.74 g/mol. Its IUPAC name is ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID1471564
Molecular FormulaC14H14ClF3N4O4
Molecular Weight394.74 g/mol
Exact Mass394.07
IUPAC Nameethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NO[C@H](C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C14H14ClF3N4O4/c1-3-25-13(24)9-5-10(26-21-9)12(23)20-22(2)11-8(15)4-7(6-19-11)14(16,17)18/h4,6,10H,3,5H2,1-2H3,(H,20,23)/t10-/m0/s1
InChIKeyJAXKNEPBYSBXDC-JTQLQIEISA-N
XLogP1.93
TPSA93.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.74
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarbohydrazide
CID 2773870
5-({[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxylic acid
CID 2773871
Ethyl 5-({2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-2-methylhydrazino}carbonyl)-4,5-dihydro-3-isoxazolecarboxylate
CID 3811416
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 3947331
Ethyl 5-({[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino}methyl)-4,5-dihydro-3-isoxazolecarboxylate
CID 4264967
3-acetyl-N'-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-N'-methyl-4,5-dihydro-1,2-oxazole-5-carbohydrazide
CID 3725922
Dimethyl 3-{2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]hydrazono}pentanedioate
CID 2765144
[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2-oxoethyl] 6-oxo-4,5-dihydro-1H-pyridazine-3-carboxylate
CID 3383744
[1-[[1-[3-Chloro-5-(trifluoromethyl)-2-pyridinyl]-4-cyanopyrazol-1-ium-1-yl]amino]-1,3-dioxobutan-2-yl] acetate
CID 19783053
(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 737262
ethyl (5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 1471563
1-[[(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carbonyl]amino]-3-methylthiourea
CID 1474108

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 1471564) is ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NO[C@H](C(=O)NN(C)c2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is JAXKNEPBYSBXDC-JTQLQIEISA-N. The full InChI is InChI=1S/C14H14ClF3N4O4/c1-3-25-13(24)9-5-10(26-21-9)12(23)20-22(2)11-8(15)4-7(6-19-11)14(16,17)18/h4,6,10H,3,5H2,1-2H3,(H,20,23)/t10-/m0/s1.
What are the key properties of ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 394.74 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-methylamino]carbamoyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 1471564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).