N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine

C25H33F3N4 — CID 139471468

IUPACN-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCC/C=C\C(CC)(CNc1cccc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33F3N4/c1-3-5-14-24(4-2,20-29-23-13-9-12-22(30-23)25(26,27)28)32-17-15-31(16-18-32)19-21-10-7-6-8-11-21/h5-14H,3-4,15-20H2,1-2H3,(H,29,30)/b14-5-
InChIKeyDRCROESLWPPOJP-RZNTYIFUSA-N
MW446.56 g/mol
LogP5.45
Rot. Bonds9

About N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine

N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine (PubChem CID 139471468) has the molecular formula C25H33F3N4 and a molecular weight of 446.56 g/mol. Its IUPAC name is N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine
PubChem CID139471468
Molecular FormulaC25H33F3N4
Molecular Weight446.56 g/mol
Exact Mass446.27
IUPAC NameN-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine
SMILESCC/C=C\C(CC)(CNc1cccc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H33F3N4/c1-3-5-14-24(4-2,20-29-23-13-9-12-22(30-23)25(26,27)28)32-17-15-31(16-18-32)19-21-10-7-6-8-11-21/h5-14H,3-4,15-20H2,1-2H3,(H,29,30)/b14-5-
InChIKeyDRCROESLWPPOJP-RZNTYIFUSA-N
XLogP5.45
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.56
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine 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-[[4-(4-benzylpiperazin-1-yl)oxan-4-yl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 126539749
1-(4-benzylpiperidin-1-yl)-2-[[6-(trifluoromethyl)-2-pyridinyl]amino]ethanone
CID 133342535
1-benzyl-4-tert-butylpiperazine
CID 3591937
2-[[6-(trifluoromethyl)-2-pyridinyl]amino]acetic acid
CID 51063993
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
7-benzyl-2-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridine
CID 71304006
N-[[4-(chloromethyl)phenyl]methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 107233089
N-[3-phenyl-2,2-bis[3-(trifluoromethoxy)phenyl]propyl]-6-(trifluoromethyl)pyridin-2-amine
CID 59192681
4-benzyl-N-ethylpiperazin-1-amine
CID 67164318
N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-6-(trifluoromethyl)pyridin-2-amine
CID 133449167
1-(4-benzylpiperazin-1-yl)-2-(1-tert-butyltetrazol-5-yl)sulfanylethanone
CID 9379248
1-(4-benzylpiperazin-1-yl)-N-ethyl-2-methylpropan-2-amine
CID 62835780

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine (CID 139471468) is N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine is CC/C=C\C(CC)(CNc1cccc(C(F)(F)F)n1)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine?
The InChIKey is DRCROESLWPPOJP-RZNTYIFUSA-N. The full InChI is InChI=1S/C25H33F3N4/c1-3-5-14-24(4-2,20-29-23-13-9-12-22(30-23)25(26,27)28)32-17-15-31(16-18-32)19-21-10-7-6-8-11-21/h5-14H,3-4,15-20H2,1-2H3,(H,29,30)/b14-5-.
What are the key properties of N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine?
N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine has a molecular weight of 446.56 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-(4-benzylpiperazin-1-yl)-2-ethylhex-3-enyl]-6-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 139471468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).