4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

C23H26ClF3N4O — CID 71054618

IUPAC4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1cc(C(F)(F)F)nc(N2CC(O)C(N3CCC4(CC3)Cc3ccc(Cl)cc3C4)C2)n1
InChIInChI=1S/C23H26ClF3N4O/c1-14-8-20(23(25,26)27)29-21(28-14)31-12-18(19(32)13-31)30-6-4-22(5-7-30)10-15-2-3-17(24)9-16(15)11-22/h2-3,8-9,18-19,32H,4-7,10-13H2,1H3
InChIKeyJBSHSGYLKOCKGC-UHFFFAOYSA-N
MW466.94 g/mol
LogP3.89
Rot. Bonds2

About 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol

4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (PubChem CID 71054618) has the molecular formula C23H26ClF3N4O and a molecular weight of 466.94 g/mol. Its IUPAC name is 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.

Molecular Properties

Compound Name4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
PubChem CID71054618
Molecular FormulaC23H26ClF3N4O
Molecular Weight466.94 g/mol
Exact Mass466.17
IUPAC Name4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol
SMILESCc1cc(C(F)(F)F)nc(N2CC(O)C(N3CCC4(CC3)Cc3ccc(Cl)cc3C4)C2)n1
InChIInChI=1S/C23H26ClF3N4O/c1-14-8-20(23(25,26)27)29-21(28-14)31-12-18(19(32)13-31)30-6-4-22(5-7-30)10-15-2-3-17(24)9-16(15)11-22/h2-3,8-9,18-19,32H,4-7,10-13H2,1H3
InChIKeyJBSHSGYLKOCKGC-UHFFFAOYSA-N
XLogP3.89
TPSA52.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.94
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The IUPAC name of 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol (CID 71054618) is 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol.
What is the SMILES notation for 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The canonical SMILES for 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is Cc1cc(C(F)(F)F)nc(N2CC(O)C(N3CCC4(CC3)Cc3ccc(Cl)cc3C4)C2)n1.
What is the InChIKey of 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
The InChIKey is JBSHSGYLKOCKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClF3N4O/c1-14-8-20(23(25,26)27)29-21(28-14)31-12-18(19(32)13-31)30-6-4-22(5-7-30)10-15-2-3-17(24)9-16(15)11-22/h2-3,8-9,18-19,32H,4-7,10-13H2,1H3.
What are the key properties of 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol?
4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol has a molecular weight of 466.94 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chlorospiro[1,3-dihydroindene-2,4'-piperidine]-1'-yl)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-ol is sourced from PubChem (CID 71054618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).