N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine

C27H25F3N6O — CID 11191376

IUPACN-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine
SMILESCc1cccc(CCNC(C)c2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIInChI=1S/C27H25F3N6O/c1-17-7-5-8-19(15-17)13-14-31-18(2)23-12-6-9-20(32-23)16-37-25-22-11-4-3-10-21(22)24-33-34-26(27(28,29)30)36(24)35-25/h3-12,15,18,31H,13-14,16H2,1-2H3
InChIKeyBNFDLMAILPXQNE-UHFFFAOYSA-N
MW506.53 g/mol
LogP5.47
Rot. Bonds8

About N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine

N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine (PubChem CID 11191376) has the molecular formula C27H25F3N6O and a molecular weight of 506.53 g/mol. Its IUPAC name is N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound NameN-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine
PubChem CID11191376
Molecular FormulaC27H25F3N6O
Molecular Weight506.53 g/mol
Exact Mass506.20
IUPAC NameN-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine
SMILESCc1cccc(CCNC(C)c2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIInChI=1S/C27H25F3N6O/c1-17-7-5-8-19(15-17)13-14-31-18(2)23-12-6-9-20(32-23)16-37-25-22-11-4-3-10-21(22)24-33-34-26(27(28,29)30)36(24)35-25/h3-12,15,18,31H,13-14,16H2,1-2H3
InChIKeyBNFDLMAILPXQNE-UHFFFAOYSA-N
XLogP5.47
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.53
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine 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 N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
The IUPAC name of N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine (CID 11191376) is N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine.
What is the SMILES notation for N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
The canonical SMILES for N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine is Cc1cccc(CCNC(C)c2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1.
What is the InChIKey of N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
The InChIKey is BNFDLMAILPXQNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N6O/c1-17-7-5-8-19(15-17)13-14-31-18(2)23-12-6-9-20(32-23)16-37-25-22-11-4-3-10-21(22)24-33-34-26(27(28,29)30)36(24)35-25/h3-12,15,18,31H,13-14,16H2,1-2H3.
What are the key properties of N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine has a molecular weight of 506.53 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methylphenyl)ethyl]-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 11191376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).