N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

C20H27F3N4O — CID 18171113

IUPACN-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(C)(C#N)C(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F3N4O/c1-14(2)19(4,13-24)25-18(28)15(3)26-8-10-27(11-9-26)17-7-5-6-16(12-17)20(21,22)23/h5-7,12,14-15H,8-11H2,1-4H3,(H,25,28)
InChIKeyYYXUTFQNQVBECK-UHFFFAOYSA-N
MW396.46 g/mol
LogP3.27
Rot. Bonds5

About N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide

N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (PubChem CID 18171113) has the molecular formula C20H27F3N4O and a molecular weight of 396.46 g/mol. Its IUPAC name is N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.

Molecular Properties

Compound NameN-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
PubChem CID18171113
Molecular FormulaC20H27F3N4O
Molecular Weight396.46 g/mol
Exact Mass396.21
IUPAC NameN-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
SMILESCC(C(=O)NC(C)(C#N)C(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C20H27F3N4O/c1-14(2)19(4,13-24)25-18(28)15(3)26-8-10-27(11-9-26)17-7-5-6-16(12-17)20(21,22)23/h5-7,12,14-15H,8-11H2,1-4H3,(H,25,28)
InChIKeyYYXUTFQNQVBECK-UHFFFAOYSA-N
XLogP3.27
TPSA59.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[4-(3-chlorophenyl)piperazin-1-yl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 41084085
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-(4-phenylpiperazin-1-yl)propanamide
CID 41084376
(2S)-N-propan-2-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 25384906
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 41016004
(2R)-N-propyl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459892
2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18082732
N-(cyclopropylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 18124258
N-(2,4-difluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 50875751
(2R)-N-(2-acetylphenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459927
N-(4-chloro-2-fluorophenyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 55430380
(2S)-N-(cyclopentylcarbamoyl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 9459953
(2R)-1-carbazol-9-yl-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 26183274

Frequently Asked Questions

What is the IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The IUPAC name of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide (CID 18171113) is N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide.
What is the SMILES notation for N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The canonical SMILES for N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is CC(C(=O)NC(C)(C#N)C(C)C)N1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
The InChIKey is YYXUTFQNQVBECK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O/c1-14(2)19(4,13-24)25-18(28)15(3)26-8-10-27(11-9-26)17-7-5-6-16(12-17)20(21,22)23/h5-7,12,14-15H,8-11H2,1-4H3,(H,25,28).
What are the key properties of N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide?
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide has a molecular weight of 396.46 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyano-3-methylbutan-2-yl)-2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide is sourced from PubChem (CID 18171113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).