(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

C28H35F3N2O2 — CID 511305

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C28H35F3N2O2/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)35-28(29,30)31/h4-10,23H,11-19H2,1-3H3
InChIKeyXRUMZMCHUHDEQQ-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.15
Rot. Bonds5

About (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 511305) has the molecular formula C28H35F3N2O2 and a molecular weight of 488.59 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID511305
Molecular FormulaC28H35F3N2O2
Molecular Weight488.59 g/mol
Exact Mass488.27
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C28H35F3N2O2/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)35-28(29,30)31/h4-10,23H,11-19H2,1-3H3
InChIKeyXRUMZMCHUHDEQQ-UHFFFAOYSA-N
XLogP6.15
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone (CID 511305) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Cc3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is XRUMZMCHUHDEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O2/c1-20-5-4-6-21(2)25(20)26(34)32-17-13-27(3,14-18-32)33-15-11-23(12-16-33)19-22-7-9-24(10-8-22)35-28(29,30)31/h4-10,23H,11-19H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 488.59 g/mol, XLogP of 6.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[4-methyl-4-[4-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 511305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).