1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

C20H24F3N5O — CID 86341976

IUPAC1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(C(C)C)n2)CC1
InChIInChI=1S/C20H24F3N5O/c1-12(2)19-25-16(14-5-8-28(9-6-14)13(3)29)11-18(27-19)26-17-10-15(4-7-24-17)20(21,22)23/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,24,25,26,27)
InChIKeyYYMQFESVTNRPJO-UHFFFAOYSA-N
MW407.44 g/mol
LogP4.48
Rot. Bonds4

About 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone

1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (PubChem CID 86341976) has the molecular formula C20H24F3N5O and a molecular weight of 407.44 g/mol. Its IUPAC name is 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
PubChem CID86341976
Molecular FormulaC20H24F3N5O
Molecular Weight407.44 g/mol
Exact Mass407.19
IUPAC Name1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(C(C)C)n2)CC1
InChIInChI=1S/C20H24F3N5O/c1-12(2)19-25-16(14-5-8-28(9-6-14)13(3)29)11-18(27-19)26-17-10-15(4-7-24-17)20(21,22)23/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,24,25,26,27)
InChIKeyYYMQFESVTNRPJO-UHFFFAOYSA-N
XLogP4.48
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone (CID 86341976) is 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3cc(C(F)(F)F)ccn3)nc(C(C)C)n2)CC1.
What is the InChIKey of 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
The InChIKey is YYMQFESVTNRPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N5O/c1-12(2)19-25-16(14-5-8-28(9-6-14)13(3)29)11-18(27-19)26-17-10-15(4-7-24-17)20(21,22)23/h4,7,10-12,14H,5-6,8-9H2,1-3H3,(H,24,25,26,27).
What are the key properties of 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone?
1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone has a molecular weight of 407.44 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-propan-2-yl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]pyrimidin-4-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 86341976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).