1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C20H24ClF2N5O3 — CID 176559378

IUPAC1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cc(C(=O)N3CCN(C4CCNCC4(F)F)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C20H24ClF2N5O3/c21-14-2-1-13(11-15(14)28-6-4-17(29)25-19(28)31)18(30)27-9-7-26(8-10-27)16-3-5-24-12-20(16,22)23/h1-2,11,16,24H,3-10,12H2,(H,25,29,31)
InChIKeyXCVCNOIESNBIBQ-UHFFFAOYSA-N
MW455.89 g/mol
LogP1.54
Rot. Bonds3

About 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 176559378) has the molecular formula C20H24ClF2N5O3 and a molecular weight of 455.89 g/mol. Its IUPAC name is 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
PubChem CID176559378
Molecular FormulaC20H24ClF2N5O3
Molecular Weight455.89 g/mol
Exact Mass455.15
IUPAC Name1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione
SMILESO=C1CCN(c2cc(C(=O)N3CCN(C4CCNCC4(F)F)CC3)ccc2Cl)C(=O)N1
InChIInChI=1S/C20H24ClF2N5O3/c21-14-2-1-13(11-15(14)28-6-4-17(29)25-19(28)31)18(30)27-9-7-26(8-10-27)16-3-5-24-12-20(16,22)23/h1-2,11,16,24H,3-10,12H2,(H,25,29,31)
InChIKeyXCVCNOIESNBIBQ-UHFFFAOYSA-N
XLogP1.54
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.89
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The IUPAC name of 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 176559378) is 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is O=C1CCN(c2cc(C(=O)N3CCN(C4CCNCC4(F)F)CC3)ccc2Cl)C(=O)N1.
What is the InChIKey of 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
The InChIKey is XCVCNOIESNBIBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClF2N5O3/c21-14-2-1-13(11-15(14)28-6-4-17(29)25-19(28)31)18(30)27-9-7-26(8-10-27)16-3-5-24-12-20(16,22)23/h1-2,11,16,24H,3-10,12H2,(H,25,29,31).
What are the key properties of 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione?
1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 455.89 g/mol, XLogP of 1.54, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-5-[4-(3,3-difluoropiperidin-4-yl)piperazine-1-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 176559378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).