2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

C20H23F3N4O — CID 69182291

IUPAC2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESNC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)17-3-1-2-16(12-17)13-18(24)19(28)27-10-8-26(9-11-27)14-15-4-6-25-7-5-15/h1-7,12,18H,8-11,13-14,24H2
InChIKeyRRQPLOGYMFTVIF-UHFFFAOYSA-N
MW392.43 g/mol
LogP2.31
Rot. Bonds5

About 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one

2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 69182291) has the molecular formula C20H23F3N4O and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID69182291
Molecular FormulaC20H23F3N4O
Molecular Weight392.43 g/mol
Exact Mass392.18
IUPAC Name2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESNC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C20H23F3N4O/c21-20(22,23)17-3-1-2-16(12-17)13-18(24)19(28)27-10-8-26(9-11-27)14-15-4-6-25-7-5-15/h1-7,12,18H,8-11,13-14,24H2
InChIKeyRRQPLOGYMFTVIF-UHFFFAOYSA-N
XLogP2.31
TPSA62.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one 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 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one (CID 69182291) is 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is NC(Cc1cccc(C(F)(F)F)c1)C(=O)N1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is RRQPLOGYMFTVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O/c21-20(22,23)17-3-1-2-16(12-17)13-18(24)19(28)27-10-8-26(9-11-27)14-15-4-6-25-7-5-15/h1-7,12,18H,8-11,13-14,24H2.
What are the key properties of 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one?
2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 392.43 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]-3-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 69182291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).