4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide

C22H30F3N3O3 — CID 66793011

IUPAC4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-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)c1CNCC(C)(C)CO
InChIInChI=1S/C22H30F3N3O3/c1-13(2)14(3)27-20(30)18-17(10-26-11-21(4,5)12-29)19(31-28-18)15-6-8-16(9-7-15)22(23,24)25/h6-9,13-14,26,29H,10-12H2,1-5H3,(H,27,30)/t14-/m0/s1
InChIKeyHZZZLXUCVLRBOF-AWEZNQCLSA-N
MW441.49 g/mol
LogP4.24
Rot. Bonds9

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

4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (PubChem CID 66793011) has the molecular formula C22H30F3N3O3 and a molecular weight of 441.49 g/mol. Its IUPAC name is 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
PubChem CID66793011
Molecular FormulaC22H30F3N3O3
Molecular Weight441.49 g/mol
Exact Mass441.22
IUPAC Name4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-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)c1CNCC(C)(C)CO
InChIInChI=1S/C22H30F3N3O3/c1-13(2)14(3)27-20(30)18-17(10-26-11-21(4,5)12-29)19(31-28-18)15-6-8-16(9-7-15)22(23,24)25/h6-9,13-14,26,29H,10-12H2,1-5H3,(H,27,30)/t14-/m0/s1
InChIKeyHZZZLXUCVLRBOF-AWEZNQCLSA-N
XLogP4.24
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide (CID 66793011) is 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-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)c1CNCC(C)(C)CO.
What is the InChIKey of 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
The InChIKey is HZZZLXUCVLRBOF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H30F3N3O3/c1-13(2)14(3)27-20(30)18-17(10-26-11-21(4,5)12-29)19(31-28-18)15-6-8-16(9-7-15)22(23,24)25/h6-9,13-14,26,29H,10-12H2,1-5H3,(H,27,30)/t14-/m0/s1.
What are the key properties of 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide?
4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide has a molecular weight of 441.49 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-N-[(2S)-3-methylbutan-2-yl]-5-[4-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 66793011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).