4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide

C16H24F2N6O — CID 49123245

IUPAC4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCN(c2ncccn2)CC1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H24F2N6O/c17-14(18)12-22-8-10-24(11-9-22)16(25)21-13-2-6-23(7-3-13)15-19-4-1-5-20-15/h1,4-5,13-14H,2-3,6-12H2,(H,21,25)
InChIKeyNGBGTFQTPCVKCY-UHFFFAOYSA-N
MW354.41 g/mol
LogP1.04
Rot. Bonds4

About 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide

4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide (PubChem CID 49123245) has the molecular formula C16H24F2N6O and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide
PubChem CID49123245
Molecular FormulaC16H24F2N6O
Molecular Weight354.41 g/mol
Exact Mass354.20
IUPAC Name4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide
SMILESO=C(NC1CCN(c2ncccn2)CC1)N1CCN(CC(F)F)CC1
InChIInChI=1S/C16H24F2N6O/c17-14(18)12-22-8-10-24(11-9-22)16(25)21-13-2-6-23(7-3-13)15-19-4-1-5-20-15/h1,4-5,13-14H,2-3,6-12H2,(H,21,25)
InChIKeyNGBGTFQTPCVKCY-UHFFFAOYSA-N
XLogP1.04
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide (CID 49123245) is 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide is O=C(NC1CCN(c2ncccn2)CC1)N1CCN(CC(F)F)CC1.
What is the InChIKey of 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
The InChIKey is NGBGTFQTPCVKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N6O/c17-14(18)12-22-8-10-24(11-9-22)16(25)21-13-2-6-23(7-3-13)15-19-4-1-5-20-15/h1,4-5,13-14H,2-3,6-12H2,(H,21,25).
What are the key properties of 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide?
4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoroethyl)-N-(1-pyrimidin-2-ylpiperidin-4-yl)piperazine-1-carboxamide is sourced from PubChem (CID 49123245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).