(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

C32H37F3N4O — CID 10311881

IUPAC(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C32H37F3N4O/c1-22-28(23(2)37-21-36-22)30(40)38-19-15-31(3,16-20-38)39-17-13-26(14-18-39)29(24-7-5-4-6-8-24)25-9-11-27(12-10-25)32(33,34)35/h4-12,21,26,29H,13-20H2,1-3H3
InChIKeyAGGVTDYSRGZBKH-UHFFFAOYSA-N
MW550.67 g/mol
LogP6.65
Rot. Bonds5

About (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone

(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone (PubChem CID 10311881) has the molecular formula C32H37F3N4O and a molecular weight of 550.67 g/mol. Its IUPAC name is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
PubChem CID10311881
Molecular FormulaC32H37F3N4O
Molecular Weight550.67 g/mol
Exact Mass550.29
IUPAC Name(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone
SMILESCc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C32H37F3N4O/c1-22-28(23(2)37-21-36-22)30(40)38-19-15-31(3,16-20-38)39-17-13-26(14-18-39)29(24-7-5-4-6-8-24)25-9-11-27(12-10-25)32(33,34)35/h4-12,21,26,29H,13-20H2,1-3H3
InChIKeyAGGVTDYSRGZBKH-UHFFFAOYSA-N
XLogP6.65
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone (CID 10311881) is (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone is Cc1ncnc(C)c1C(=O)N1CCC(C)(N2CCC(C(c3ccccc3)c3ccc(C(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
The InChIKey is AGGVTDYSRGZBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37F3N4O/c1-22-28(23(2)37-21-36-22)30(40)38-19-15-31(3,16-20-38)39-17-13-26(14-18-39)29(24-7-5-4-6-8-24)25-9-11-27(12-10-25)32(33,34)35/h4-12,21,26,29H,13-20H2,1-3H3.
What are the key properties of (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone?
(4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone has a molecular weight of 550.67 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethylpyrimidin-5-yl)-[4-methyl-4-[4-[phenyl-[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 10311881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).