1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone

C26H28Cl2N4O5 — CID 146186180

IUPAC1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2cc(C(=O)c3ccc(OCc4ccc(C(C)=O)o4)c(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C26H28Cl2N4O5/c1-15(33)21-6-4-17(37-21)14-36-22-7-5-18(24(27)25(22)28)26(35)19-12-20(31(3)30-19)16-8-10-32(11-9-16)23(34)13-29-2/h4-7,12,16,29H,8-11,13-14H2,1-3H3
InChIKeyYCFJFMPZYNZHCK-UHFFFAOYSA-N
MW547.44 g/mol
LogP4.26
Rot. Bonds9

About 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone

1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone (PubChem CID 146186180) has the molecular formula C26H28Cl2N4O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
PubChem CID146186180
Molecular FormulaC26H28Cl2N4O5
Molecular Weight547.44 g/mol
Exact Mass546.14
IUPAC Name1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)N1CCC(c2cc(C(=O)c3ccc(OCc4ccc(C(C)=O)o4)c(Cl)c3Cl)nn2C)CC1
InChIInChI=1S/C26H28Cl2N4O5/c1-15(33)21-6-4-17(37-21)14-36-22-7-5-18(24(27)25(22)28)26(35)19-12-20(31(3)30-19)16-8-10-32(11-9-16)23(34)13-29-2/h4-7,12,16,29H,8-11,13-14H2,1-3H3
InChIKeyYCFJFMPZYNZHCK-UHFFFAOYSA-N
XLogP4.26
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone (CID 146186180) is 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone is CNCC(=O)N1CCC(c2cc(C(=O)c3ccc(OCc4ccc(C(C)=O)o4)c(Cl)c3Cl)nn2C)CC1.
What is the InChIKey of 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
The InChIKey is YCFJFMPZYNZHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5/c1-15(33)21-6-4-17(37-21)14-36-22-7-5-18(24(27)25(22)28)26(35)19-12-20(31(3)30-19)16-8-10-32(11-9-16)23(34)13-29-2/h4-7,12,16,29H,8-11,13-14H2,1-3H3.
What are the key properties of 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone?
1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone has a molecular weight of 547.44 g/mol, XLogP of 4.26, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-[4-[(5-acetylfuran-2-yl)methoxy]-2,3-dichlorobenzoyl]-1-methylpyrazol-5-yl]piperidin-1-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 146186180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).