2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine

C30H28F3N5O2 — CID 157222994

IUPAC2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
SMILESCOc1cc(Cc2cc(C(F)(F)F)cc(Cc3ccc(-n4cnc(C)c4)c(OC)c3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H28F3N5O2/c1-19-15-37(17-34-19)26-7-5-21(11-28(26)39-3)9-24-13-23(30(31,32)33)14-25(36-24)10-22-6-8-27(29(12-22)40-4)38-16-20(2)35-18-38/h5-8,11-18H,9-10H2,1-4H3
InChIKeyATFFQGCKMGBDSH-UHFFFAOYSA-N
MW547.58 g/mol
LogP6.29
Rot. Bonds8

About 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine

2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine (PubChem CID 157222994) has the molecular formula C30H28F3N5O2 and a molecular weight of 547.58 g/mol. Its IUPAC name is 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
PubChem CID157222994
Molecular FormulaC30H28F3N5O2
Molecular Weight547.58 g/mol
Exact Mass547.22
IUPAC Name2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine
SMILESCOc1cc(Cc2cc(C(F)(F)F)cc(Cc3ccc(-n4cnc(C)c4)c(OC)c3)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C30H28F3N5O2/c1-19-15-37(17-34-19)26-7-5-21(11-28(26)39-3)9-24-13-23(30(31,32)33)14-25(36-24)10-22-6-8-27(29(12-22)40-4)38-16-20(2)35-18-38/h5-8,11-18H,9-10H2,1-4H3
InChIKeyATFFQGCKMGBDSH-UHFFFAOYSA-N
XLogP6.29
TPSA66.99 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.58
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

E-2012
CID 11560787
gamma-Secretase modulator 2
CID 59472574
2-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387151
N2-(4-(1,2-dimethyl-1H-imidazol-5-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 89996108
N,N-dimethyl-2-[(3R)-3-(5-{2-[2-methyl-5-(propan-2-yl)phenoxy]pyrimidin-4-yl}-4-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl)pyrrolidin-1-yl]ethan-1-amine
CID 162396657
2-[4-(2-Methoxyphenyl)piperazin-1-ylmethyl]-6-methyl-8-phenylimidazo[1,2-a]pyridine
CID 11697270
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(4-trifluoromethoxy-phenyl)-pyridine-2-carbonitrile
CID 44286376
5-[(4-Cyano-phenyl)-(3-methyl-3H-imidazol-4-yl)-methoxymethyl]-6-(3-trifluoromethoxy-phenyl)-pyridine-2-carbonitrile
CID 44286420
5-[[4-Cyano-2-(3-methoxyphenyl)phenyl]methoxy-(3-methylimidazol-4-yl)methyl]pyridine-2-carbonitrile
CID 44286656
5-[[4-Cyano-2-[3-(trifluoromethoxy)phenyl]phenyl]methoxy-(3-methylimidazol-4-yl)methyl]pyridine-2-carbonitrile
CID 44286801
1-((1,2-diphenyl-1H-imidazol-4-yl)methyl)-4-(2-methoxyphenyl)piperazine
CID 10025385
(2Z)-4-[(1S)-1-(4-fluorophenyl)ethyl]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-6,6-dimethylmorpholin-3-one
CID 16738853

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine (CID 157222994) is 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine is COc1cc(Cc2cc(C(F)(F)F)cc(Cc3ccc(-n4cnc(C)c4)c(OC)c3)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
The InChIKey is ATFFQGCKMGBDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N5O2/c1-19-15-37(17-34-19)26-7-5-21(11-28(26)39-3)9-24-13-23(30(31,32)33)14-25(36-24)10-22-6-8-27(29(12-22)40-4)38-16-20(2)35-18-38/h5-8,11-18H,9-10H2,1-4H3.
What are the key properties of 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine?
2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine has a molecular weight of 547.58 g/mol, XLogP of 6.29, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methyl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 157222994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).