2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine

C24H23ClF5N3O3 — CID 129304542

IUPAC2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
SMILESCOc1c(OCc2ccc(C(F)(F)F)cn2)ccc(-c2nc(C3CCC(F)(F)CC3)[nH]c2Cl)c1OC
InChIInChI=1S/C24H23ClF5N3O3/c1-34-19-16(18-21(25)33-22(32-18)13-7-9-23(26,27)10-8-13)5-6-17(20(19)35-2)36-12-15-4-3-14(11-31-15)24(28,29)30/h3-6,11,13H,7-10,12H2,1-2H3,(H,32,33)
InChIKeyKBSZBULUDICUKC-UHFFFAOYSA-N
MW531.91 g/mol
LogP7.03
Rot. Bonds7

About 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine

2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine (PubChem CID 129304542) has the molecular formula C24H23ClF5N3O3 and a molecular weight of 531.91 g/mol. Its IUPAC name is 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
PubChem CID129304542
Molecular FormulaC24H23ClF5N3O3
Molecular Weight531.91 g/mol
Exact Mass531.13
IUPAC Name2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
SMILESCOc1c(OCc2ccc(C(F)(F)F)cn2)ccc(-c2nc(C3CCC(F)(F)CC3)[nH]c2Cl)c1OC
InChIInChI=1S/C24H23ClF5N3O3/c1-34-19-16(18-21(25)33-22(32-18)13-7-9-23(26,27)10-8-13)5-6-17(20(19)35-2)36-12-15-4-3-14(11-31-15)24(28,29)30/h3-6,11,13H,7-10,12H2,1-2H3,(H,32,33)
InChIKeyKBSZBULUDICUKC-UHFFFAOYSA-N
XLogP7.03
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 57.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(5-chloro-2-cyclobutyl-1H-imidazol-4-yl)-2-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304519
2-[[4-[2-(4-ethyl-4-fluorocyclohexyl)-1H-imidazol-5-yl]-2-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 162612684
2-[[4-(2-cyclopentyl-1H-imidazol-5-yl)-2-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 146407301
2-[[4-[5-chloro-2-(5-fluoro-2-pyridinyl)-1H-imidazol-4-yl]-3-methoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 129304068
2-chloro-5-[5-chloro-1-(cyclopropylmethyl)-4-[2-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]imidazol-2-yl]pyridine
CID 129304167
7-bromo-2-(3,3-difluorocyclohexyl)-6-[3-methoxy-4-[[5-(trifluoromethyl)-2-pyridinyl]methoxy]phenyl]-4,5-dihydro-3H-azepine
CID 167149012
2-[[2-methoxy-4-[2-(4-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 70667462
2-[[4-[5-bromo-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-5-methylpyridine
CID 159863449
5-[[4-[2-(4,4-difluorocyclohexyl)-1H-imidazol-5-yl]-3-methoxyphenoxy]methyl]-2-methylpyridine
CID 147762774
5-[[4-[5-chloro-2-(3,3-difluorocyclobutyl)-1H-imidazol-4-yl]-2-methylphenoxy]methyl]-2-methylpyridine
CID 161033391
2-[[3-methoxy-4-[2-(4-methylphenyl)-1H-imidazol-5-yl]phenoxy]methyl]-5-(trifluoromethyl)pyridine
CID 70667493
2-[(1-tert-butylcyclopropyl)methyl]-5-(trifluoromethyl)pyridine
CID 118329262

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine (CID 129304542) is 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine is COc1c(OCc2ccc(C(F)(F)F)cn2)ccc(-c2nc(C3CCC(F)(F)CC3)[nH]c2Cl)c1OC.
What is the InChIKey of 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine?
The InChIKey is KBSZBULUDICUKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF5N3O3/c1-34-19-16(18-21(25)33-22(32-18)13-7-9-23(26,27)10-8-13)5-6-17(20(19)35-2)36-12-15-4-3-14(11-31-15)24(28,29)30/h3-6,11,13H,7-10,12H2,1-2H3,(H,32,33).
What are the key properties of 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine?
2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine has a molecular weight of 531.91 g/mol, XLogP of 7.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[5-chloro-2-(4,4-difluorocyclohexyl)-1H-imidazol-4-yl]-2,3-dimethoxyphenoxy]methyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 129304542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).