3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide

C22H21F3N2O3 — CID 92768024

IUPAC3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H21F3N2O3/c1-14(8-9-16-6-4-3-5-7-16)26-21(28)19-15(2)27-30-20(19)17-10-12-18(13-11-17)29-22(23,24)25/h3-7,10-14H,8-9H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyYCHNXEOBRGDXKF-AWEZNQCLSA-N
MW418.42 g/mol
LogP5.30
Rot. Bonds7

About 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide

3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide (PubChem CID 92768024) has the molecular formula C22H21F3N2O3 and a molecular weight of 418.42 g/mol. Its IUPAC name is 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
PubChem CID92768024
Molecular FormulaC22H21F3N2O3
Molecular Weight418.42 g/mol
Exact Mass418.15
IUPAC Name3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide
SMILESCc1noc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)N[C@@H](C)CCc1ccccc1
InChIInChI=1S/C22H21F3N2O3/c1-14(8-9-16-6-4-3-5-7-16)26-21(28)19-15(2)27-30-20(19)17-10-12-18(13-11-17)29-22(23,24)25/h3-7,10-14H,8-9H2,1-2H3,(H,26,28)/t14-/m0/s1
InChIKeyYCHNXEOBRGDXKF-AWEZNQCLSA-N
XLogP5.30
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide?
The IUPAC name of 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide (CID 92768024) is 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide.
What is the SMILES notation for 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide?
The canonical SMILES for 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide is Cc1noc(-c2ccc(OC(F)(F)F)cc2)c1C(=O)N[C@@H](C)CCc1ccccc1.
What is the InChIKey of 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide?
The InChIKey is YCHNXEOBRGDXKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21F3N2O3/c1-14(8-9-16-6-4-3-5-7-16)26-21(28)19-15(2)27-30-20(19)17-10-12-18(13-11-17)29-22(23,24)25/h3-7,10-14H,8-9H2,1-2H3,(H,26,28)/t14-/m0/s1.
What are the key properties of 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide?
3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide has a molecular weight of 418.42 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(2S)-4-phenylbutan-2-yl]-5-[4-(trifluoromethoxy)phenyl]-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 92768024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).