3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine

C21H29F4N3 — CID 89119698

IUPAC3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine
SMILESC=C(CN1CCC(CNC(=C)c2cc(F)cc(C(F)(F)F)c2)CC1)NCCC
InChIInChI=1S/C21H29F4N3/c1-4-7-26-15(2)14-28-8-5-17(6-9-28)13-27-16(3)18-10-19(21(23,24)25)12-20(22)11-18/h10-12,17,26-27H,2-9,13-14H2,1H3
InChIKeySYBXUBHSZOTHKC-UHFFFAOYSA-N
MW399.48 g/mol
LogP4.63
Rot. Bonds9

About 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine

3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine (PubChem CID 89119698) has the molecular formula C21H29F4N3 and a molecular weight of 399.48 g/mol. Its IUPAC name is 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine.

Molecular Properties

Compound Name3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine
PubChem CID89119698
Molecular FormulaC21H29F4N3
Molecular Weight399.48 g/mol
Exact Mass399.23
IUPAC Name3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine
SMILESC=C(CN1CCC(CNC(=C)c2cc(F)cc(C(F)(F)F)c2)CC1)NCCC
InChIInChI=1S/C21H29F4N3/c1-4-7-26-15(2)14-28-8-5-17(6-9-28)13-27-16(3)18-10-19(21(23,24)25)12-20(22)11-18/h10-12,17,26-27H,2-9,13-14H2,1H3
InChIKeySYBXUBHSZOTHKC-UHFFFAOYSA-N
XLogP4.63
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.48
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine?
The IUPAC name of 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine (CID 89119698) is 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine.
What is the SMILES notation for 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine?
The canonical SMILES for 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine is C=C(CN1CCC(CNC(=C)c2cc(F)cc(C(F)(F)F)c2)CC1)NCCC.
What is the InChIKey of 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine?
The InChIKey is SYBXUBHSZOTHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F4N3/c1-4-7-26-15(2)14-28-8-5-17(6-9-28)13-27-16(3)18-10-19(21(23,24)25)12-20(22)11-18/h10-12,17,26-27H,2-9,13-14H2,1H3.
What are the key properties of 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine?
3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine has a molecular weight of 399.48 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[1-[3-fluoro-5-(trifluoromethyl)phenyl]ethenylamino]methyl]piperidin-1-yl]-N-propylprop-1-en-2-amine is sourced from PubChem (CID 89119698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).