[5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

C22H26ClF3N4O2 — CID 67132961

IUPAC[5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc(Cl)c1C(=O)N1CCC(N2CCCC2CO)CC1
InChIInChI=1S/C22H26ClF3N4O2/c1-28-18(19(23)27-20(28)14-4-2-5-15(12-14)22(24,25)26)21(32)29-10-7-16(8-11-29)30-9-3-6-17(30)13-31/h2,4-5,12,16-17,31H,3,6-11,13H2,1H3
InChIKeyWMYZZHXMLUNQLF-UHFFFAOYSA-N
MW470.92 g/mol
LogP3.82
Rot. Bonds4

About [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

[5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 67132961) has the molecular formula C22H26ClF3N4O2 and a molecular weight of 470.92 g/mol. Its IUPAC name is [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID67132961
Molecular FormulaC22H26ClF3N4O2
Molecular Weight470.92 g/mol
Exact Mass470.17
IUPAC Name[5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCn1c(-c2cccc(C(F)(F)F)c2)nc(Cl)c1C(=O)N1CCC(N2CCCC2CO)CC1
InChIInChI=1S/C22H26ClF3N4O2/c1-28-18(19(23)27-20(28)14-4-2-5-15(12-14)22(24,25)26)21(32)29-10-7-16(8-11-29)30-9-3-6-17(30)13-31/h2,4-5,12,16-17,31H,3,6-11,13H2,1H3
InChIKeyWMYZZHXMLUNQLF-UHFFFAOYSA-N
XLogP3.82
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.92
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (CID 67132961) is [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is Cn1c(-c2cccc(C(F)(F)F)c2)nc(Cl)c1C(=O)N1CCC(N2CCCC2CO)CC1.
What is the InChIKey of [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is WMYZZHXMLUNQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClF3N4O2/c1-28-18(19(23)27-20(28)14-4-2-5-15(12-14)22(24,25)26)21(32)29-10-7-16(8-11-29)30-9-3-6-17(30)13-31/h2,4-5,12,16-17,31H,3,6-11,13H2,1H3.
What are the key properties of [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
[5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 470.92 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-3-methyl-2-[3-(trifluoromethyl)phenyl]imidazol-4-yl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 67132961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).