(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride

C24H25ClF2N4O3 — CID 140580212

IUPAC(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride
SMILESCN1CCC(OC(=O)Nc2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)CC1.Cl
InChIInChI=1S/C24H24F2N4O3.ClH/c1-29-9-7-21(8-10-29)33-24(32)27-20-4-2-3-16(11-20)15-30-23(31)6-5-22(28-30)17-12-18(25)14-19(26)13-17;/h2-6,11-14,21H,7-10,15H2,1H3,(H,27,32);1H
InChIKeyYPRTVAXJFWFURA-UHFFFAOYSA-N
MW490.94 g/mol
LogP4.30
Rot. Bonds5

About (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride

(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride (PubChem CID 140580212) has the molecular formula C24H25ClF2N4O3 and a molecular weight of 490.94 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride
PubChem CID140580212
Molecular FormulaC24H25ClF2N4O3
Molecular Weight490.94 g/mol
Exact Mass490.16
IUPAC Name(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride
SMILESCN1CCC(OC(=O)Nc2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)CC1.Cl
InChIInChI=1S/C24H24F2N4O3.ClH/c1-29-9-7-21(8-10-29)33-24(32)27-20-4-2-3-16(11-20)15-30-23(31)6-5-22(28-30)17-12-18(25)14-19(26)13-17;/h2-6,11-14,21H,7-10,15H2,1H3,(H,27,32);1H
InChIKeyYPRTVAXJFWFURA-UHFFFAOYSA-N
XLogP4.30
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.94
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride?
The IUPAC name of (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride (CID 140580212) is (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride.
What is the SMILES notation for (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride?
The canonical SMILES for (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride is CN1CCC(OC(=O)Nc2cccc(Cn3nc(-c4cc(F)cc(F)c4)ccc3=O)c2)CC1.Cl.
What is the InChIKey of (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride?
The InChIKey is YPRTVAXJFWFURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N4O3.ClH/c1-29-9-7-21(8-10-29)33-24(32)27-20-4-2-3-16(11-20)15-30-23(31)6-5-22(28-30)17-12-18(25)14-19(26)13-17;/h2-6,11-14,21H,7-10,15H2,1H3,(H,27,32);1H.
What are the key properties of (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride?
(1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride has a molecular weight of 490.94 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl) N-[3-[[3-(3,5-difluorophenyl)-6-oxopyridazin-1-yl]methyl]phenyl]carbamate;hydrochloride is sourced from PubChem (CID 140580212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).