(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide

C21H29FN4O — CID 9431281

IUPAC(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN4O/c1-17(20(27)24(2)21(16-23)10-4-3-5-11-21)25-12-14-26(15-13-25)19-8-6-18(22)7-9-19/h6-9,17H,3-5,10-15H2,1-2H3/t17-/m0/s1
InChIKeyKBMXOTLXSIFTMA-KRWDZBQOSA-N
MW372.49 g/mol
LogP3.02
Rot. Bonds4

About (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide

(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide (PubChem CID 9431281) has the molecular formula C21H29FN4O and a molecular weight of 372.49 g/mol. Its IUPAC name is (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide.

Molecular Properties

Compound Name(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
PubChem CID9431281
Molecular FormulaC21H29FN4O
Molecular Weight372.49 g/mol
Exact Mass372.23
IUPAC Name(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide
SMILESC[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H29FN4O/c1-17(20(27)24(2)21(16-23)10-4-3-5-11-21)25-12-14-26(15-13-25)19-8-6-18(22)7-9-19/h6-9,17H,3-5,10-15H2,1-2H3/t17-/m0/s1
InChIKeyKBMXOTLXSIFTMA-KRWDZBQOSA-N
XLogP3.02
TPSA50.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1-cyanocyclopentyl)-4-fluoro-N-methylbenzamide
CID 82130674
(2S)-N-(1-cyanocyclohexyl)-N-methyl-2-(4-phenylpiperazin-1-ium-1-yl)propanamide
CID 9250117
(2R)-N-(1-cyanocyclohexyl)-2-(2,3-dihydroindol-1-yl)-N-methylpropanamide
CID 9432014
1-[4-(4-fluorophenyl)piperazine-1-carbonyl]cyclopentane-1-carbonitrile
CID 51246196
N-(1-cyano-4-methylcyclohexyl)-2-[4-(3-cyano-2-pyridinyl)piperazin-1-yl]-N-methylpropanamide
CID 78841981
(2R)-N-[(2R)-2-cyano-3-methylbutan-2-yl]-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 41016004
(2R)-2-chloro-N-(1-cyanocyclohexyl)-N-methylpropanamide
CID 7131211
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-[(3-fluorophenyl)methyl]-N-methylpropanamide
CID 87015655
N-(1-cyanocyclohexyl)-2-[4-(4-fluorobenzoyl)piperazin-1-yl]-N-methylacetamide
CID 36876492
N-ethyl-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 78698233
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-morpholin-4-ylpropan-1-one
CID 78786208
(2R)-N-(1-cyanocyclohexyl)-2-[4-(2-hydroxyphenyl)piperazin-1-ium-1-yl]-N-methylpropanamide
CID 9432525

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide?
The IUPAC name of (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide (CID 9431281) is (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide.
What is the SMILES notation for (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide?
The canonical SMILES for (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide is C[C@@H](C(=O)N(C)C1(C#N)CCCCC1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide?
The InChIKey is KBMXOTLXSIFTMA-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H29FN4O/c1-17(20(27)24(2)21(16-23)10-4-3-5-11-21)25-12-14-26(15-13-25)19-8-6-18(22)7-9-19/h6-9,17H,3-5,10-15H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide?
(2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide has a molecular weight of 372.49 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(1-cyanocyclohexyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-methylpropanamide is sourced from PubChem (CID 9431281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).