5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

C11H9ClF3N3O3 — CID 2773871

IUPAC5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H9ClF3N3O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6-2-8(10(19)20)18-21-6/h1,3,6H,2,4H2,(H,16,17)(H,19,20)
InChIKeyXEUXXUZFASVGLQ-UHFFFAOYSA-N
MW323.66 g/mol
LogP2.40
Rot. Bonds4

About 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid

5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (PubChem CID 2773871) has the molecular formula C11H9ClF3N3O3 and a molecular weight of 323.66 g/mol. Its IUPAC name is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
PubChem CID2773871
Molecular FormulaC11H9ClF3N3O3
Molecular Weight323.66 g/mol
Exact Mass323.03
IUPAC Name5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C11H9ClF3N3O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6-2-8(10(19)20)18-21-6/h1,3,6H,2,4H2,(H,16,17)(H,19,20)
InChIKeyXEUXXUZFASVGLQ-UHFFFAOYSA-N
XLogP2.40
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.66
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(5R)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N'-[3-(trifluoromethyl)benzoyl]-4,5-dihydro-1,2-oxazole-3-carbohydrazide
CID 28884704
(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-pyridin-3-yl-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 7084774
3-chloro-N-[[(5R)-3-(1,2-oxazol-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 1486433
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-N-[(2,4-dichlorophenyl)methoxyiminomethyl]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 135533991
2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-5-[5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-1,2,4-triazolidin-3-one
CID 3753476
(5R)-5-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]-5-methyl-2-phenyl-1,2,4-triazolidin-3-one
CID 1476245
3-chloro-N-[(4-chlorocyclohexyl)methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 106126082
N-[[(2S,3aS)-3,3a,4,5,6,7-hexahydro-2H-[1,2]oxazolo[2,3-a]pyridin-2-yl]methyl]-3-chloro-5-(trifluoromethyl)pyridin-2-amine
CID 7070319
4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]butanoic acid
CID 2773862
(1S,2R,6R,7S,8S,12R)-10-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-9,11-dioxo-3-oxa-4,10-diazatetracyclo[5.5.1.02,6.08,12]tridec-4-ene-5-carboxylic acid
CID 124780873
2-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]amino]acetic acid
CID 43465671
2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl carbamate
CID 83204495

Frequently Asked Questions

What is the IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid (CID 2773871) is 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is O=C(O)C1=NOC(CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
The InChIKey is XEUXXUZFASVGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF3N3O3/c12-7-1-5(11(13,14)15)3-16-9(7)17-4-6-2-8(10(19)20)18-21-6/h1,3,6H,2,4H2,(H,16,17)(H,19,20).
What are the key properties of 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid?
5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid has a molecular weight of 323.66 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 2773871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).