4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one

C21H25F3N6O — CID 163200978

IUPAC4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one
SMILESCc1nccc(Nc2cc(C3CC(=O)NC(N4CCCCC4C(F)(F)F)C3)ccn2)n1
InChIInChI=1S/C21H25F3N6O/c1-13-25-8-6-17(27-13)28-18-10-14(5-7-26-18)15-11-19(29-20(31)12-15)30-9-3-2-4-16(30)21(22,23)24/h5-8,10,15-16,19H,2-4,9,11-12H2,1H3,(H,29,31)(H,25,26,27,28)
InChIKeyYJOXUHPZHVZFTL-UHFFFAOYSA-N
MW434.47 g/mol
LogP3.66
Rot. Bonds4

About 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one

4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one (PubChem CID 163200978) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one.

Molecular Properties

Compound Name4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one
PubChem CID163200978
Molecular FormulaC21H25F3N6O
Molecular Weight434.47 g/mol
Exact Mass434.20
IUPAC Name4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one
SMILESCc1nccc(Nc2cc(C3CC(=O)NC(N4CCCCC4C(F)(F)F)C3)ccn2)n1
InChIInChI=1S/C21H25F3N6O/c1-13-25-8-6-17(27-13)28-18-10-14(5-7-26-18)15-11-19(29-20(31)12-15)30-9-3-2-4-16(30)21(22,23)24/h5-8,10,15-16,19H,2-4,9,11-12H2,1H3,(H,29,31)(H,25,26,27,28)
InChIKeyYJOXUHPZHVZFTL-UHFFFAOYSA-N
XLogP3.66
TPSA83.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.47
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one?
The IUPAC name of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one (CID 163200978) is 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one.
What is the SMILES notation for 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one?
The canonical SMILES for 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one is Cc1nccc(Nc2cc(C3CC(=O)NC(N4CCCCC4C(F)(F)F)C3)ccn2)n1.
What is the InChIKey of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one?
The InChIKey is YJOXUHPZHVZFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-13-25-8-6-17(27-13)28-18-10-14(5-7-26-18)15-11-19(29-20(31)12-15)30-9-3-2-4-16(30)21(22,23)24/h5-8,10,15-16,19H,2-4,9,11-12H2,1H3,(H,29,31)(H,25,26,27,28).
What are the key properties of 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one?
4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one has a molecular weight of 434.47 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]-6-[2-(trifluoromethyl)piperidin-1-yl]piperidin-2-one is sourced from PubChem (CID 163200978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).