1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

C23H25F3N6O — CID 90040050

IUPAC1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4)n3)cn2)CC1
InChIInChI=1S/C23H25F3N6O/c1-16(33)31-11-9-19(10-12-31)32-15-18(13-28-32)29-22-27-14-20(23(24,25)26)21(30-22)8-7-17-5-3-2-4-6-17/h2-6,13-15,19H,7-12H2,1H3,(H,27,29,30)
InChIKeyDUIRHUVKOWHFBC-UHFFFAOYSA-N
MW458.49 g/mol
LogP4.40
Rot. Bonds6

About 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone

1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (PubChem CID 90040050) has the molecular formula C23H25F3N6O and a molecular weight of 458.49 g/mol. Its IUPAC name is 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
PubChem CID90040050
Molecular FormulaC23H25F3N6O
Molecular Weight458.49 g/mol
Exact Mass458.20
IUPAC Name1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4)n3)cn2)CC1
InChIInChI=1S/C23H25F3N6O/c1-16(33)31-11-9-19(10-12-31)32-15-18(13-28-32)29-22-27-14-20(23(24,25)26)21(30-22)8-7-17-5-3-2-4-6-17/h2-6,13-15,19H,7-12H2,1H3,(H,27,29,30)
InChIKeyDUIRHUVKOWHFBC-UHFFFAOYSA-N
XLogP4.40
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone (CID 90040050) is 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(n2cc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4)n3)cn2)CC1.
What is the InChIKey of 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
The InChIKey is DUIRHUVKOWHFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O/c1-16(33)31-11-9-19(10-12-31)32-15-18(13-28-32)29-22-27-14-20(23(24,25)26)21(30-22)8-7-17-5-3-2-4-6-17/h2-6,13-15,19H,7-12H2,1H3,(H,27,29,30).
What are the key properties of 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone?
1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone has a molecular weight of 458.49 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[[4-(2-phenylethyl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 90040050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).