4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid

C20H25F3N6O2 — CID 90100363

IUPAC4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCc1ncc(C(C)(C)CNc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H25F3N6O2/c1-12-25-10-14(16(27-12)13-5-8-29(9-6-13)18(30)31)19(2,3)11-26-15-4-7-24-17(28-15)20(21,22)23/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H,30,31)(H,24,26,28)
InChIKeyGVDHDDHAJXCWTJ-UHFFFAOYSA-N
MW438.45 g/mol
LogP3.84
Rot. Bonds5

About 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid

4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 90100363) has the molecular formula C20H25F3N6O2 and a molecular weight of 438.45 g/mol. Its IUPAC name is 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid
PubChem CID90100363
Molecular FormulaC20H25F3N6O2
Molecular Weight438.45 g/mol
Exact Mass438.20
IUPAC Name4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid
SMILESCc1ncc(C(C)(C)CNc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1
InChIInChI=1S/C20H25F3N6O2/c1-12-25-10-14(16(27-12)13-5-8-29(9-6-13)18(30)31)19(2,3)11-26-15-4-7-24-17(28-15)20(21,22)23/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H,30,31)(H,24,26,28)
InChIKeyGVDHDDHAJXCWTJ-UHFFFAOYSA-N
XLogP3.84
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid (CID 90100363) is 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid is Cc1ncc(C(C)(C)CNc2ccnc(C(F)(F)F)n2)c(C2CCN(C(=O)O)CC2)n1.
What is the InChIKey of 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is GVDHDDHAJXCWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N6O2/c1-12-25-10-14(16(27-12)13-5-8-29(9-6-13)18(30)31)19(2,3)11-26-15-4-7-24-17(28-15)20(21,22)23/h4,7,10,13H,5-6,8-9,11H2,1-3H3,(H,30,31)(H,24,26,28).
What are the key properties of 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid?
4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 438.45 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-methyl-5-[2-methyl-1-[[2-(trifluoromethyl)pyrimidin-4-yl]amino]propan-2-yl]pyrimidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 90100363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).