2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone

C32H32ClN3O2 — CID 158892695

IUPAC2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cc[nH]c5)cc4)c(Cl)c3)cc2)CC1
InChIInChI=1S/C32H32ClN3O2/c1-22-13-16-36(17-14-22)28-9-5-25(6-10-28)31(37)20-24-4-11-30(29(33)18-24)35-27-7-2-23(3-8-27)19-32(38)26-12-15-34-21-26/h2-12,15,18,21-22,34-35H,13-14,16-17,19-20H2,1H3
InChIKeyGFJYUMZLHGXOKL-UHFFFAOYSA-N
MW526.08 g/mol
LogP7.50
Rot. Bonds9

About 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone

2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone (PubChem CID 158892695) has the molecular formula C32H32ClN3O2 and a molecular weight of 526.08 g/mol. Its IUPAC name is 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone.

Molecular Properties

Compound Name2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone
PubChem CID158892695
Molecular FormulaC32H32ClN3O2
Molecular Weight526.08 g/mol
Exact Mass525.22
IUPAC Name2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone
SMILESCC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cc[nH]c5)cc4)c(Cl)c3)cc2)CC1
InChIInChI=1S/C32H32ClN3O2/c1-22-13-16-36(17-14-22)28-9-5-25(6-10-28)31(37)20-24-4-11-30(29(33)18-24)35-27-7-2-23(3-8-27)19-32(38)26-12-15-34-21-26/h2-12,15,18,21-22,34-35H,13-14,16-17,19-20H2,1H3
InChIKeyGFJYUMZLHGXOKL-UHFFFAOYSA-N
XLogP7.50
TPSA65.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.08
LogP ≤ 57.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone?
The IUPAC name of 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone (CID 158892695) is 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone.
What is the SMILES notation for 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone?
The canonical SMILES for 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone is CC1CCN(c2ccc(C(=O)Cc3ccc(Nc4ccc(CC(=O)c5cc[nH]c5)cc4)c(Cl)c3)cc2)CC1.
What is the InChIKey of 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone?
The InChIKey is GFJYUMZLHGXOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClN3O2/c1-22-13-16-36(17-14-22)28-9-5-25(6-10-28)31(37)20-24-4-11-30(29(33)18-24)35-27-7-2-23(3-8-27)19-32(38)26-12-15-34-21-26/h2-12,15,18,21-22,34-35H,13-14,16-17,19-20H2,1H3.
What are the key properties of 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone?
2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone has a molecular weight of 526.08 g/mol, XLogP of 7.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-chloro-4-[2-[4-(4-methylpiperidin-1-yl)phenyl]-2-oxoethyl]anilino]phenyl]-1-(1H-pyrrol-3-yl)ethanone is sourced from PubChem (CID 158892695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).