4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C23H24F3N3O2 — CID 66792972

IUPAC4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNc1ccccc1
InChIInChI=1S/C23H24F3N3O2/c1-14(2)15(3)28-22(30)20-19(13-27-18-7-5-4-6-8-18)21(31-29-20)16-9-11-17(12-10-16)23(24,25)26/h4-12,14-15,27H,13H2,1-3H3,(H,28,30)/t15-/m0/s1
InChIKeyLECMVNARVNZILA-HNNXBMFYSA-N
MW431.46 g/mol
LogP5.75
Rot. Bonds7

About 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 66792972) has the molecular formula C23H24F3N3O2 and a molecular weight of 431.46 g/mol. Its IUPAC name is 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID66792972
Molecular FormulaC23H24F3N3O2
Molecular Weight431.46 g/mol
Exact Mass431.18
IUPAC Name4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
SMILESCC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNc1ccccc1
InChIInChI=1S/C23H24F3N3O2/c1-14(2)15(3)28-22(30)20-19(13-27-18-7-5-4-6-8-18)21(31-29-20)16-9-11-17(12-10-16)23(24,25)26/h4-12,14-15,27H,13H2,1-3H3,(H,28,30)/t15-/m0/s1
InChIKeyLECMVNARVNZILA-HNNXBMFYSA-N
XLogP5.75
TPSA67.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.46
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 66792972) is 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is CC(C)[C@H](C)NC(=O)c1noc(-c2ccc(C(F)(F)F)cc2)c1CNc1ccccc1.
What is the InChIKey of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is LECMVNARVNZILA-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H24F3N3O2/c1-14(2)15(3)28-22(30)20-19(13-27-18-7-5-4-6-8-18)21(31-29-20)16-9-11-17(12-10-16)23(24,25)26/h4-12,14-15,27H,13H2,1-3H3,(H,28,30)/t15-/m0/s1.
What are the key properties of 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 431.46 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(anilinomethyl)-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66792972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).