(6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

C18H17F3N4O3 — CID 154868325

IUPAC(6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCc1ccc(Nc2nccc(C(F)(F)F)n2)cc1C(=O)OC1CCC(=O)NC1
InChIInChI=1S/C18H17F3N4O3/c1-10-2-3-11(24-17-22-7-6-14(25-17)18(19,20)21)8-13(10)16(27)28-12-4-5-15(26)23-9-12/h2-3,6-8,12H,4-5,9H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyPMBNVLVQPSSAKG-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.98
Rot. Bonds4

About (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate

(6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (PubChem CID 154868325) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Name(6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
PubChem CID154868325
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC Name(6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate
SMILESCc1ccc(Nc2nccc(C(F)(F)F)n2)cc1C(=O)OC1CCC(=O)NC1
InChIInChI=1S/C18H17F3N4O3/c1-10-2-3-11(24-17-22-7-6-14(25-17)18(19,20)21)8-13(10)16(27)28-12-4-5-15(26)23-9-12/h2-3,6-8,12H,4-5,9H2,1H3,(H,23,26)(H,22,24,25)
InChIKeyPMBNVLVQPSSAKG-UHFFFAOYSA-N
XLogP2.98
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate (CID 154868325) is (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is Cc1ccc(Nc2nccc(C(F)(F)F)n2)cc1C(=O)OC1CCC(=O)NC1.
What is the InChIKey of (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
The InChIKey is PMBNVLVQPSSAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c1-10-2-3-11(24-17-22-7-6-14(25-17)18(19,20)21)8-13(10)16(27)28-12-4-5-15(26)23-9-12/h2-3,6-8,12H,4-5,9H2,1H3,(H,23,26)(H,22,24,25).
What are the key properties of (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate?
(6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate has a molecular weight of 394.35 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-oxopiperidin-3-yl) 2-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 154868325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).