(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone

C27H34F3N3O — CID 3008909

IUPAC(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C27H34F3N3O/c1-19-5-4-6-20(2)24(19)25(34)32-17-13-26(3,14-18-32)33-15-11-23(12-16-33)31-22-9-7-21(8-10-22)27(28,29)30/h4-10,23,31H,11-18H2,1-3H3
InChIKeyZWHIPXXJCJBHBG-UHFFFAOYSA-N
MW473.58 g/mol
LogP5.89
Rot. Bonds4

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

(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 3008909) has the molecular formula C27H34F3N3O and a molecular weight of 473.58 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID3008909
Molecular FormulaC27H34F3N3O
Molecular Weight473.58 g/mol
Exact Mass473.27
IUPAC Name(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C27H34F3N3O/c1-19-5-4-6-20(2)24(19)25(34)32-17-13-26(3,14-18-32)33-15-11-23(12-16-33)31-22-9-7-21(8-10-22)27(28,29)30/h4-10,23,31H,11-18H2,1-3H3
InChIKeyZWHIPXXJCJBHBG-UHFFFAOYSA-N
XLogP5.89
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.58
LogP ≤ 55.89
H-Bond Donors ≤ 51
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-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone (CID 3008909) is (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone is Cc1cccc(C)c1C(=O)N1CCC(C)(N2CCC(Nc3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZWHIPXXJCJBHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N3O/c1-19-5-4-6-20(2)24(19)25(34)32-17-13-26(3,14-18-32)33-15-11-23(12-16-33)31-22-9-7-21(8-10-22)27(28,29)30/h4-10,23,31H,11-18H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone?
(2,6-dimethylphenyl)-[4-methyl-4-[4-[4-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 473.58 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 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-(trifluoromethyl)anilino]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 3008909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).