1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride

C15H18Cl2F3N3 — CID 154923690

IUPAC1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Cc1ccc(-c2nccn2[C@H]2CCNC2)cc1
InChIInChI=1S/C15H16F3N3.2ClH/c16-15(17,18)9-11-1-3-12(4-2-11)14-20-7-8-21(14)13-5-6-19-10-13;;/h1-4,7-8,13,19H,5-6,9-10H2;2*1H/t13-;;/m0../s1
InChIKeyVABYRIYWQLNAOH-GXKRWWSZSA-N
MW368.23 g/mol
LogP4.03
Rot. Bonds3

About 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride

1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride (PubChem CID 154923690) has the molecular formula C15H18Cl2F3N3 and a molecular weight of 368.23 g/mol. Its IUPAC name is 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride.

Molecular Properties

Compound Name1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride
PubChem CID154923690
Molecular FormulaC15H18Cl2F3N3
Molecular Weight368.23 g/mol
Exact Mass367.08
IUPAC Name1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride
SMILESCl.Cl.FC(F)(F)Cc1ccc(-c2nccn2[C@H]2CCNC2)cc1
InChIInChI=1S/C15H16F3N3.2ClH/c16-15(17,18)9-11-1-3-12(4-2-11)14-20-7-8-21(14)13-5-6-19-10-13;;/h1-4,7-8,13,19H,5-6,9-10H2;2*1H/t13-;;/m0../s1
InChIKeyVABYRIYWQLNAOH-GXKRWWSZSA-N
XLogP4.03
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 82559669
2-benzylsulfanyl-5-(1-pyrrolidin-3-ylimidazol-2-yl)pyrimidine
CID 70709377
(3S,4R)-4-[2-[3-(2,2,2-trifluoroethyl)phenyl]imidazol-1-yl]pyrrolidin-3-ol
CID 155501353
4-(2-naphthalen-2-ylimidazol-1-yl)piperidine
CID 68729306
3-(2-methylimidazol-1-yl)piperidine;dihydrochloride
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(3S,4S)-4-[2-(3,4-difluorophenyl)imidazol-1-yl]piperidin-3-ol
CID 154821312
4-[2-(3-bromophenyl)imidazol-1-yl]piperidine
CID 82559766
4-[2-(2,3,4-trifluorophenyl)imidazol-1-yl]piperidine
CID 82559295
4-[[4-(1-methylimidazol-2-yl)phenyl]methyl]piperidine
CID 117391867
4-(2-methylimidazol-1-yl)piperidine;dihydrochloride
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2-[4-[1-(4-methoxycyclohexyl)imidazol-2-yl]phenyl]ethanamine
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3-[[4-(1-methylimidazol-2-yl)phenyl]methyl]piperidine
CID 117391857

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride?
The IUPAC name of 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride (CID 154923690) is 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride.
What is the SMILES notation for 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride?
The canonical SMILES for 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride is Cl.Cl.FC(F)(F)Cc1ccc(-c2nccn2[C@H]2CCNC2)cc1.
What is the InChIKey of 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride?
The InChIKey is VABYRIYWQLNAOH-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H16F3N3.2ClH/c16-15(17,18)9-11-1-3-12(4-2-11)14-20-7-8-21(14)13-5-6-19-10-13;;/h1-4,7-8,13,19H,5-6,9-10H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride?
1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride has a molecular weight of 368.23 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-pyrrolidin-3-yl]-2-[4-(2,2,2-trifluoroethyl)phenyl]imidazole;dihydrochloride is sourced from PubChem (CID 154923690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).