1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone

C12H11ClF3N3O2 — CID 1476230

IUPAC1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H11ClF3N3O2/c1-6(20)10-3-8(21-19-10)5-18-11-9(13)2-7(4-17-11)12(14,15)16/h2,4,8H,3,5H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyXWWQXRQAGLRPGD-QMMMGPOBSA-N
MW321.69 g/mol
LogP2.90
Rot. Bonds4

About 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone

1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone (PubChem CID 1476230) has the molecular formula C12H11ClF3N3O2 and a molecular weight of 321.69 g/mol. Its IUPAC name is 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone
PubChem CID1476230
Molecular FormulaC12H11ClF3N3O2
Molecular Weight321.69 g/mol
Exact Mass321.05
IUPAC Name1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone
SMILESCC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1
InChIInChI=1S/C12H11ClF3N3O2/c1-6(20)10-3-8(21-19-10)5-18-11-9(13)2-7(4-17-11)12(14,15)16/h2,4,8H,3,5H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyXWWQXRQAGLRPGD-QMMMGPOBSA-N
XLogP2.90
TPSA63.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.69
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone?
The IUPAC name of 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone (CID 1476230) is 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone.
What is the SMILES notation for 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone?
The canonical SMILES for 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone is CC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1.
What is the InChIKey of 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone?
The InChIKey is XWWQXRQAGLRPGD-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H11ClF3N3O2/c1-6(20)10-3-8(21-19-10)5-18-11-9(13)2-7(4-17-11)12(14,15)16/h2,4,8H,3,5H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone?
1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone has a molecular weight of 321.69 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5S)-5-[[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]methyl]-4,5-dihydro-1,2-oxazol-3-yl]ethanone is sourced from PubChem (CID 1476230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).