[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

C26H31F3N2O2 — CID 66901568

IUPAC[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1C(=O)N1CCC(N2CCCC2CO)CC1
InChIInChI=1S/C26H31F3N2O2/c1-17-13-20(19-5-3-6-21(15-19)26(27,28)29)14-18(2)24(17)25(33)30-11-8-22(9-12-30)31-10-4-7-23(31)16-32/h3,5-6,13-15,22-23,32H,4,7-12,16H2,1-2H3
InChIKeyBIIJIGCNCYELAR-UHFFFAOYSA-N
MW460.54 g/mol
LogP5.05
Rot. Bonds4

About [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone

[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (PubChem CID 66901568) has the molecular formula C26H31F3N2O2 and a molecular weight of 460.54 g/mol. Its IUPAC name is [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
PubChem CID66901568
Molecular FormulaC26H31F3N2O2
Molecular Weight460.54 g/mol
Exact Mass460.23
IUPAC Name[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1C(=O)N1CCC(N2CCCC2CO)CC1
InChIInChI=1S/C26H31F3N2O2/c1-17-13-20(19-5-3-6-21(15-19)26(27,28)29)14-18(2)24(17)25(33)30-11-8-22(9-12-30)31-10-4-7-23(31)16-32/h3,5-6,13-15,22-23,32H,4,7-12,16H2,1-2H3
InChIKeyBIIJIGCNCYELAR-UHFFFAOYSA-N
XLogP5.05
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone (CID 66901568) is [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is Cc1cc(-c2cccc(C(F)(F)F)c2)cc(C)c1C(=O)N1CCC(N2CCCC2CO)CC1.
What is the InChIKey of [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is BIIJIGCNCYELAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N2O2/c1-17-13-20(19-5-3-6-21(15-19)26(27,28)29)14-18(2)24(17)25(33)30-11-8-22(9-12-30)31-10-4-7-23(31)16-32/h3,5-6,13-15,22-23,32H,4,7-12,16H2,1-2H3.
What are the key properties of [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone?
[2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 460.54 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dimethyl-4-[3-(trifluoromethyl)phenyl]phenyl]-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 66901568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).