2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

C19H21F3N4O3S — CID 135719652

IUPAC2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2c1CCC2
InChIInChI=1S/C19H21F3N4O3S/c20-19(21,22)14-5-1-2-7-16(14)30(28,29)26-10-8-12(9-11-26)23-18-24-15-6-3-4-13(15)17(27)25-18/h1-2,5,7,12H,3-4,6,8-11H2,(H2,23,24,25,27)
InChIKeyXBKINHTUPQNQFP-UHFFFAOYSA-N
MW442.46 g/mol
LogP2.54
Rot. Bonds4

About 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one

2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (PubChem CID 135719652) has the molecular formula C19H21F3N4O3S and a molecular weight of 442.46 g/mol. Its IUPAC name is 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
PubChem CID135719652
Molecular FormulaC19H21F3N4O3S
Molecular Weight442.46 g/mol
Exact Mass442.13
IUPAC Name2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one
SMILESO=c1[nH]c(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2c1CCC2
InChIInChI=1S/C19H21F3N4O3S/c20-19(21,22)14-5-1-2-7-16(14)30(28,29)26-10-8-12(9-11-26)23-18-24-15-6-3-4-13(15)17(27)25-18/h1-2,5,7,12H,3-4,6,8-11H2,(H2,23,24,25,27)
InChIKeyXBKINHTUPQNQFP-UHFFFAOYSA-N
XLogP2.54
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The IUPAC name of 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one (CID 135719652) is 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one.
What is the SMILES notation for 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The canonical SMILES for 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is O=c1[nH]c(NC2CCN(S(=O)(=O)c3ccccc3C(F)(F)F)CC2)nc2c1CCC2.
What is the InChIKey of 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
The InChIKey is XBKINHTUPQNQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N4O3S/c20-19(21,22)14-5-1-2-7-16(14)30(28,29)26-10-8-12(9-11-26)23-18-24-15-6-3-4-13(15)17(27)25-18/h1-2,5,7,12H,3-4,6,8-11H2,(H2,23,24,25,27).
What are the key properties of 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one?
2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one has a molecular weight of 442.46 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]amino]-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-4-one is sourced from PubChem (CID 135719652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).