2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine

C42H26F14N2O2 — CID 157410364

IUPAC2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine
SMILESCC=Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C21H14F7NO.C21H12F7NO/c2*1-2-3-11-4-5-18(29-10-11)12-6-14(22)19(15(23)7-12)21(27,28)30-13-8-16(24)20(26)17(25)9-13/h4-10H,2-3H2,1H3;2-10H,1H3
InChIKeyBOFDAVGVIKGQBZ-UHFFFAOYSA-N
MW856.65 g/mol
LogP13.13
Rot. Bonds11

About 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine

2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine (PubChem CID 157410364) has the molecular formula C42H26F14N2O2 and a molecular weight of 856.65 g/mol. Its IUPAC name is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine.

Molecular Properties

Compound Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine
PubChem CID157410364
Molecular FormulaC42H26F14N2O2
Molecular Weight856.65 g/mol
Exact Mass856.18
IUPAC Name2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine
SMILESCC=Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1
InChIInChI=1S/C21H14F7NO.C21H12F7NO/c2*1-2-3-11-4-5-18(29-10-11)12-6-14(22)19(15(23)7-12)21(27,28)30-13-8-16(24)20(26)17(25)9-13/h4-10H,2-3H2,1H3;2-10H,1H3
InChIKeyBOFDAVGVIKGQBZ-UHFFFAOYSA-N
XLogP13.13
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.65
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine with MolForge

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

Launch Full Analysis

Related Compounds

3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
2-(2-Fluorophenyl)-5-[(5-methoxy-3-pyridinyl)methyl]pyridine
CID 145981780
4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310
3-(2,2-Dipyridin-3-ylethyl)-2-[3-(trifluoromethoxy)phenyl]pyridine
CID 66829595
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
2-(4-Methylphenyl)-3-(pyridin-2-ylmethoxy)pyridine
CID 134817809
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
4-{2-(6-Benzyl-3-pyridyl)-2-[3,4-di(difluoromethoxy)phenyl]ethyl}-1-pyridiniumolate
CID 44300777
4-[4-(1,2,3,6-Tetrahydropyridin-4-yl)-2,5-bis[[2-(trifluoromethyl)phenoxy]methyl]phenyl]pyridine;hydrochloride
CID 44527385
3-(2-Difluoromethoxybenzylidene)anabaseine
CID 46702873
(2S,5R)-1-[(S)-(3-methoxyphenyl)-(4-pyridin-2-ylphenyl)methyl]-2,5-dimethyl-4-prop-2-enylpiperazine
CID 46877765

Frequently Asked Questions

What is the IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine?
The IUPAC name of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine (CID 157410364) is 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine.
What is the SMILES notation for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine?
The canonical SMILES for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine is CC=Cc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.CCCc1ccc(-c2cc(F)c(C(F)(F)Oc3cc(F)c(F)c(F)c3)c(F)c2)nc1.
What is the InChIKey of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine?
The InChIKey is BOFDAVGVIKGQBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F7NO.C21H12F7NO/c2*1-2-3-11-4-5-18(29-10-11)12-6-14(22)19(15(23)7-12)21(27,28)30-13-8-16(24)20(26)17(25)9-13/h4-10H,2-3H2,1H3;2-10H,1H3.
What are the key properties of 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine?
2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine has a molecular weight of 856.65 g/mol, XLogP of 13.13, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-prop-1-enylpyridine;2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-5-propylpyridine is sourced from PubChem (CID 157410364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).