[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone

C28H31F3N4O2 — CID 70356090

IUPAC[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCc1cc(-c2cnc(N)c(OC(C)c3cccc(C(F)(F)F)c3)c2)ccc1C(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C28H31F3N4O2/c1-16-10-21(8-9-24(16)27(36)35-14-17(2)34-18(3)15-35)22-12-25(26(32)33-13-22)37-19(4)20-6-5-7-23(11-20)28(29,30)31/h5-13,17-19,34H,14-15H2,1-4H3,(H2,32,33)
InChIKeyVNGMPXOLAGYLGJ-UHFFFAOYSA-N
MW512.58 g/mol
LogP5.62
Rot. Bonds5

About [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone

[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone (PubChem CID 70356090) has the molecular formula C28H31F3N4O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone
PubChem CID70356090
Molecular FormulaC28H31F3N4O2
Molecular Weight512.58 g/mol
Exact Mass512.24
IUPAC Name[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone
SMILESCc1cc(-c2cnc(N)c(OC(C)c3cccc(C(F)(F)F)c3)c2)ccc1C(=O)N1CC(C)NC(C)C1
InChIInChI=1S/C28H31F3N4O2/c1-16-10-21(8-9-24(16)27(36)35-14-17(2)34-18(3)15-35)22-12-25(26(32)33-13-22)37-19(4)20-6-5-7-23(11-20)28(29,30)31/h5-13,17-19,34H,14-15H2,1-4H3,(H2,32,33)
InChIKeyVNGMPXOLAGYLGJ-UHFFFAOYSA-N
XLogP5.62
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone 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 [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The IUPAC name of [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone (CID 70356090) is [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone.
What is the SMILES notation for [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The canonical SMILES for [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone is Cc1cc(-c2cnc(N)c(OC(C)c3cccc(C(F)(F)F)c3)c2)ccc1C(=O)N1CC(C)NC(C)C1.
What is the InChIKey of [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
The InChIKey is VNGMPXOLAGYLGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O2/c1-16-10-21(8-9-24(16)27(36)35-14-17(2)34-18(3)15-35)22-12-25(26(32)33-13-22)37-19(4)20-6-5-7-23(11-20)28(29,30)31/h5-13,17-19,34H,14-15H2,1-4H3,(H2,32,33).
What are the key properties of [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone?
[4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone has a molecular weight of 512.58 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-amino-5-[1-[3-(trifluoromethyl)phenyl]ethoxy]-3-pyridinyl]-2-methylphenyl]-(3,5-dimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 70356090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).