5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

C19H23F3N4O — CID 39835718

IUPAC5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Cc1nc(C#N)c(NC[C@H](c2ccc(C(F)(F)F)cc2)N(C)C)o1
InChIInChI=1S/C19H23F3N4O/c1-12(2)9-17-25-15(10-23)18(27-17)24-11-16(26(3)4)13-5-7-14(8-6-13)19(20,21)22/h5-8,12,16,24H,9,11H2,1-4H3/t16-/m1/s1
InChIKeyCALBYNBTHSJMRM-MRXNPFEDSA-N
MW380.41 g/mol
LogP4.48
Rot. Bonds7

About 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile

5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile (PubChem CID 39835718) has the molecular formula C19H23F3N4O and a molecular weight of 380.41 g/mol. Its IUPAC name is 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
PubChem CID39835718
Molecular FormulaC19H23F3N4O
Molecular Weight380.41 g/mol
Exact Mass380.18
IUPAC Name5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
SMILESCC(C)Cc1nc(C#N)c(NC[C@H](c2ccc(C(F)(F)F)cc2)N(C)C)o1
InChIInChI=1S/C19H23F3N4O/c1-12(2)9-17-25-15(10-23)18(27-17)24-11-16(26(3)4)13-5-7-14(8-6-13)19(20,21)22/h5-8,12,16,24H,9,11H2,1-4H3/t16-/m1/s1
InChIKeyCALBYNBTHSJMRM-MRXNPFEDSA-N
XLogP4.48
TPSA65.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[(2R)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-ethyl-1,3-oxazole-4-carbonitrile
CID 39835724
cyclohexane;bis(5-[[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile)
CID 163342514
5-[[(2S)-2-(dimethylamino)-2-phenylethyl]amino]-2-naphthalen-1-yl-1,3-oxazole-4-carbonitrile
CID 35342753
5-[[2-(dimethylamino)-2-(4-methylphenyl)ethyl]amino]-2-[(E)-2-(4-fluorophenyl)ethenyl]-1,3-oxazole-4-carbonitrile
CID 139582229
5-[2-(4-methoxyphenyl)ethylamino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
CID 17012929
5-[[(2S)-2-(2-chlorophenyl)-2-morpholin-4-ylethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile
CID 35181136
2-[(4-chlorophenoxy)methyl]-5-[[2-(diethylamino)-2-phenylethyl]amino]-1,3-oxazole-4-carbonitrile
CID 46299786
5-[[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 35181180
2-[(2-methylphenoxy)methyl]-5-(2-methylpropylamino)-1,3-oxazole-4-carbonitrile
CID 976751
5-[[2-(dimethylamino)-2-(furan-2-yl)ethyl]amino]-2-(2-fluorophenyl)-1,3-oxazole-4-carbonitrile
CID 45148668
2-tert-butyl-5-[[(2R)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-1,3-oxazole-4-carbonitrile
CID 35043823
5-[[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]amino]-2-thiophen-2-yl-1,3-oxazole-4-carbonitrile
CID 34924769

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile (CID 39835718) is 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile is CC(C)Cc1nc(C#N)c(NC[C@H](c2ccc(C(F)(F)F)cc2)N(C)C)o1.
What is the InChIKey of 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
The InChIKey is CALBYNBTHSJMRM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H23F3N4O/c1-12(2)9-17-25-15(10-23)18(27-17)24-11-16(26(3)4)13-5-7-14(8-6-13)19(20,21)22/h5-8,12,16,24H,9,11H2,1-4H3/t16-/m1/s1.
What are the key properties of 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile?
5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(dimethylamino)-2-[4-(trifluoromethyl)phenyl]ethyl]amino]-2-(2-methylpropyl)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 39835718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).