3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

C15H21F3N4O3S — CID 126943448

IUPAC3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C15H21F3N4O3S/c16-15(17,18)13-9-14(23)20(11-19-13)10-12-3-7-22(8-4-12)26(24,25)21-5-1-2-6-21/h9,11-12H,1-8,10H2
InChIKeyFDPZPBMBWZBCTP-UHFFFAOYSA-N
MW394.42 g/mol
LogP1.31
Rot. Bonds4

About 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one

3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 126943448) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID126943448
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC Name3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one
SMILESO=c1cc(C(F)(F)F)ncn1CC1CCN(S(=O)(=O)N2CCCC2)CC1
InChIInChI=1S/C15H21F3N4O3S/c16-15(17,18)13-9-14(23)20(11-19-13)10-12-3-7-22(8-4-12)26(24,25)21-5-1-2-6-21/h9,11-12H,1-8,10H2
InChIKeyFDPZPBMBWZBCTP-UHFFFAOYSA-N
XLogP1.31
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one (CID 126943448) is 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is O=c1cc(C(F)(F)F)ncn1CC1CCN(S(=O)(=O)N2CCCC2)CC1.
What is the InChIKey of 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is FDPZPBMBWZBCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c16-15(17,18)13-9-14(23)20(11-19-13)10-12-3-7-22(8-4-12)26(24,25)21-5-1-2-6-21/h9,11-12H,1-8,10H2.
What are the key properties of 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one?
3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 394.42 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyrrolidin-1-ylsulfonylpiperidin-4-yl)methyl]-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 126943448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).