4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

C20H22F6N4O2 — CID 126600458

IUPAC4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)N1CCN(C(=O)C2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)CC1
InChIInChI=1S/C20H22F6N4O2/c1-12(2)28-5-7-29(8-6-28)17(31)16-11-30(18(32-16)20(24,25)26)14-4-3-13(10-27)15(9-14)19(21,22)23/h3-4,9,12,16,18H,5-8,11H2,1-2H3
InChIKeyRVJUWZVUQBMOKR-UHFFFAOYSA-N
MW464.41 g/mol
LogP3.22
Rot. Bonds3

About 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile

4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 126600458) has the molecular formula C20H22F6N4O2 and a molecular weight of 464.41 g/mol. Its IUPAC name is 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID126600458
Molecular FormulaC20H22F6N4O2
Molecular Weight464.41 g/mol
Exact Mass464.16
IUPAC Name4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
SMILESCC(C)N1CCN(C(=O)C2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)CC1
InChIInChI=1S/C20H22F6N4O2/c1-12(2)28-5-7-29(8-6-28)17(31)16-11-30(18(32-16)20(24,25)26)14-4-3-13(10-27)15(9-14)19(21,22)23/h3-4,9,12,16,18H,5-8,11H2,1-2H3
InChIKeyRVJUWZVUQBMOKR-UHFFFAOYSA-N
XLogP3.22
TPSA59.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.41
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[5-[4-(2-cyanoethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600348
4-[(2R,5S)-5-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126621168
[1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]pyrrolidin-3-yl]-methylcarbamic acid
CID 126600163
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
N-(4-acetamidophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600166
tert-butyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611092
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-[4-(propanoylamino)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600633
3-[4-cyano-3-(trifluoromethyl)phenyl]-N-pyridin-3-yl-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600331
[2-tert-butyl-1-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carbonyl]piperidin-4-yl] carbamate
CID 151938227
N-(4-cyano-2-methylphenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600150
N-(3-cyanophenyl)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-(trifluoromethyl)-1,3-oxazolidine-5-carboxamide
CID 126600480
4-[5-[(4-methoxyphenoxy)methyl]-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile
CID 126600381

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile (CID 126600458) is 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is CC(C)N1CCN(C(=O)C2CN(c3ccc(C#N)c(C(F)(F)F)c3)C(C(F)(F)F)O2)CC1.
What is the InChIKey of 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is RVJUWZVUQBMOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F6N4O2/c1-12(2)28-5-7-29(8-6-28)17(31)16-11-30(18(32-16)20(24,25)26)14-4-3-13(10-27)15(9-14)19(21,22)23/h3-4,9,12,16,18H,5-8,11H2,1-2H3.
What are the key properties of 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile?
4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 464.41 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-propan-2-ylpiperazine-1-carbonyl)-2-(trifluoromethyl)-1,3-oxazolidin-3-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 126600458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).