(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine

C27H33F3N4O — CID 145092982

IUPAC(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine
SMILESC=NOc1cc(C)ccc1CC1CCN(C/C(N)=C(\C)NC(=C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H33F3N4O/c1-18-5-6-23(26(15-18)35-32-4)16-21-11-13-34(14-12-21)17-25(31)20(3)33-19(2)22-7-9-24(10-8-22)27(28,29)30/h5-10,15,21,33H,2,4,11-14,16-17,31H2,1,3H3/b25-20-
InChIKeyCENTXDWGNRWTMJ-QQTULTPQSA-N
MW486.58 g/mol
LogP5.71
Rot. Bonds9

About (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine

(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine (PubChem CID 145092982) has the molecular formula C27H33F3N4O and a molecular weight of 486.58 g/mol. Its IUPAC name is (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine.

Molecular Properties

Compound Name(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine
PubChem CID145092982
Molecular FormulaC27H33F3N4O
Molecular Weight486.58 g/mol
Exact Mass486.26
IUPAC Name(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine
SMILESC=NOc1cc(C)ccc1CC1CCN(C/C(N)=C(\C)NC(=C)c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C27H33F3N4O/c1-18-5-6-23(26(15-18)35-32-4)16-21-11-13-34(14-12-21)17-25(31)20(3)33-19(2)22-7-9-24(10-8-22)27(28,29)30/h5-10,15,21,33H,2,4,11-14,16-17,31H2,1,3H3/b25-20-
InChIKeyCENTXDWGNRWTMJ-QQTULTPQSA-N
XLogP5.71
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.58
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine?
The IUPAC name of (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine (CID 145092982) is (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine.
What is the SMILES notation for (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine?
The canonical SMILES for (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine is C=NOc1cc(C)ccc1CC1CCN(C/C(N)=C(\C)NC(=C)c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine?
The InChIKey is CENTXDWGNRWTMJ-QQTULTPQSA-N. The full InChI is InChI=1S/C27H33F3N4O/c1-18-5-6-23(26(15-18)35-32-4)16-21-11-13-34(14-12-21)17-25(31)20(3)33-19(2)22-7-9-24(10-8-22)27(28,29)30/h5-10,15,21,33H,2,4,11-14,16-17,31H2,1,3H3/b25-20-.
What are the key properties of (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine?
(Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine has a molecular weight of 486.58 g/mol, XLogP of 5.71, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[4-[[4-methyl-2-(methylideneamino)oxyphenyl]methyl]piperidin-1-yl]-3-N-[1-[4-(trifluoromethyl)phenyl]ethenyl]but-2-ene-2,3-diamine is sourced from PubChem (CID 145092982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).