2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride

C22H22Cl2F3N3O2S — CID 66678350

IUPAC2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIInChI=1S/C22H21ClF3N3O2S.ClH/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26;/h1-6,9-11,15,19H,7-8,12-14H2;1H
InChIKeyFHYCWXLGYDNEFP-UHFFFAOYSA-N
MW520.40 g/mol
LogP5.91
Rot. Bonds8

About 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride

2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride (PubChem CID 66678350) has the molecular formula C22H22Cl2F3N3O2S and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride.

Molecular Properties

Compound Name2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride
PubChem CID66678350
Molecular FormulaC22H22Cl2F3N3O2S
Molecular Weight520.40 g/mol
Exact Mass519.08
IUPAC Name2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride
SMILESCl.FC(F)(F)c1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1
InChIInChI=1S/C22H21ClF3N3O2S.ClH/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26;/h1-6,9-11,15,19H,7-8,12-14H2;1H
InChIKeyFHYCWXLGYDNEFP-UHFFFAOYSA-N
XLogP5.91
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[2-[2-(4-chlorophenyl)ethyl]-4-[[4-[4-(trifluoromethyl)phenyl]phenoxy]methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508238
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(2,6-dimethylphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 13104890
1-[[4-[(2-bromophenyl)sulfanylmethyl]-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 66678040
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-(naphthalen-2-ylsulfanylmethyl)-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 25142802
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(4-chlorophenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 70532425
1-[[2-[2-(4-chlorophenyl)ethyl]-4-[(4-methoxyphenyl)sulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507938
1-[[4-[(4-chlorophenyl)sulfanylmethyl]-2-[2-(4-methoxyphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507854
1-[[4-[(4-tert-butylphenyl)sulfanylmethyl]-2-[2-(4-methylphenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20507891
1-[[2-[2-(4-tert-butylphenyl)ethyl]-4-[(4-chlorophenoxy)methyl]-1,3-dioxolan-2-yl]methyl]imidazole
CID 20508053
1-[[2-[2-(4-chlorophenyl)ethyl]-4-propyl-1,3-dioxolan-2-yl]methyl]imidazole
CID 20547720
1-[[(2S,4S)-2-[2-(4-chlorophenyl)ethyl]-4-[(2-chlorophenyl)methylsulfanylmethyl]-1,3-dioxolan-2-yl]methyl]imidazole;hydrochloride
CID 70532832
1-[[(2R,4S)-4-(chloromethyl)-2-[2-(4-chlorophenyl)ethyl]-1,3-dioxolan-2-yl]methyl]imidazole;nitric acid
CID 67751148

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
The IUPAC name of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride (CID 66678350) is 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride.
What is the SMILES notation for 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
The canonical SMILES for 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride is Cl.FC(F)(F)c1ccc(SCC2COC(CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)nc1.
What is the InChIKey of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
The InChIKey is FHYCWXLGYDNEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF3N3O2S.ClH/c23-18-4-1-16(2-5-18)7-8-21(14-29-10-9-27-15-29)30-12-19(31-21)13-32-20-6-3-17(11-28-20)22(24,25)26;/h1-6,9-11,15,19H,7-8,12-14H2;1H.
What are the key properties of 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride?
2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride has a molecular weight of 520.40 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-(4-chlorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]-5-(trifluoromethyl)pyridine;hydrochloride is sourced from PubChem (CID 66678350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).