4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

C18H19F6N3O2 — CID 87696868

IUPAC4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCC(=O)N2CCOCC2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H19F6N3O2/c19-17(20,21)12-27(5-1-2-16(28)26-6-8-29-9-7-26)14-4-3-13(11-25)15(10-14)18(22,23)24/h3-4,10H,1-2,5-9,12H2
InChIKeyGDTOZJASWPXZRO-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.58
Rot. Bonds6

About 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile

4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (PubChem CID 87696868) has the molecular formula C18H19F6N3O2 and a molecular weight of 423.36 g/mol. Its IUPAC name is 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
PubChem CID87696868
Molecular FormulaC18H19F6N3O2
Molecular Weight423.36 g/mol
Exact Mass423.14
IUPAC Name4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(N(CCCC(=O)N2CCOCC2)CC(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C18H19F6N3O2/c19-17(20,21)12-27(5-1-2-16(28)26-6-8-29-9-7-26)14-4-3-13(11-25)15(10-14)18(22,23)24/h3-4,10H,1-2,5-9,12H2
InChIKeyGDTOZJASWPXZRO-UHFFFAOYSA-N
XLogP3.58
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

[3-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethylamino]-3-oxopropyl] N-[2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethyl]carbamate
CID 90897041
4-[[5-(hydroxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632191
4-[3-(4-methoxyphenoxy)propyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 11718980
4-[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[2-methoxyethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 160873758
4-[(1-oxo-1-pyrrolidin-1-ylbutan-2-yl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 59776799
2-[[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]methyl]furan-3-carbonitrile
CID 12001689
4-[3-methylbut-2-enyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 87471181
4-[ethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile;4-[methyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 162220380
2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]ethanimidamide
CID 143366948
4-[methyl(oxan-4-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 43611169
4-[2H-tetrazol-5-ylmethyl(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 86632252
4-[[5-(2,2,2-trifluoroethoxymethyl)furan-2-yl]methyl-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile
CID 12001505

Frequently Asked Questions

What is the IUPAC name of 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile (CID 87696868) is 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(N(CCCC(=O)N2CCOCC2)CC(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
The InChIKey is GDTOZJASWPXZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F6N3O2/c19-17(20,21)12-27(5-1-2-16(28)26-6-8-29-9-7-26)14-4-3-13(11-25)15(10-14)18(22,23)24/h3-4,10H,1-2,5-9,12H2.
What are the key properties of 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile?
4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile has a molecular weight of 423.36 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-morpholin-4-yl-4-oxobutyl)-(2,2,2-trifluoroethyl)amino]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 87696868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).