2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone

C29H34F3N5O3S — CID 71182375

IUPAC2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone
SMILESCC(c1ncccc1CNc1nc(Cc2ccc(C(=O)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C29H34F3N5O3S/c1-19(41(3,39)40)27-23(5-4-12-33-27)17-35-28-24(29(30,31)32)18-34-26(36-28)16-20-6-8-22(9-7-20)25(38)15-21-10-13-37(2)14-11-21/h4-9,12,18-19,21H,10-11,13-17H2,1-3H3,(H,34,35,36)
InChIKeyJFWRWPRCDANKAE-UHFFFAOYSA-N
MW589.68 g/mol
LogP5.11
Rot. Bonds10

About 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone

2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone (PubChem CID 71182375) has the molecular formula C29H34F3N5O3S and a molecular weight of 589.68 g/mol. Its IUPAC name is 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone.

Molecular Properties

Compound Name2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone
PubChem CID71182375
Molecular FormulaC29H34F3N5O3S
Molecular Weight589.68 g/mol
Exact Mass589.23
IUPAC Name2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone
SMILESCC(c1ncccc1CNc1nc(Cc2ccc(C(=O)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O
InChIInChI=1S/C29H34F3N5O3S/c1-19(41(3,39)40)27-23(5-4-12-33-27)17-35-28-24(29(30,31)32)18-34-26(36-28)16-20-6-8-22(9-7-20)25(38)15-21-10-13-37(2)14-11-21/h4-9,12,18-19,21H,10-11,13-17H2,1-3H3,(H,34,35,36)
InChIKeyJFWRWPRCDANKAE-UHFFFAOYSA-N
XLogP5.11
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.68
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
The IUPAC name of 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone (CID 71182375) is 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone.
What is the SMILES notation for 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
The canonical SMILES for 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone is CC(c1ncccc1CNc1nc(Cc2ccc(C(=O)CC3CCN(C)CC3)cc2)ncc1C(F)(F)F)S(C)(=O)=O.
What is the InChIKey of 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
The InChIKey is JFWRWPRCDANKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O3S/c1-19(41(3,39)40)27-23(5-4-12-33-27)17-35-28-24(29(30,31)32)18-34-26(36-28)16-20-6-8-22(9-7-20)25(38)15-21-10-13-37(2)14-11-21/h4-9,12,18-19,21H,10-11,13-17H2,1-3H3,(H,34,35,36).
What are the key properties of 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone?
2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone has a molecular weight of 589.68 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpiperidin-4-yl)-1-[4-[[4-[[2-(1-methylsulfonylethyl)-3-pyridinyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]methyl]phenyl]ethanone is sourced from PubChem (CID 71182375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).