2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide

C32H33Cl2F2N3O3 — CID 44528708

IUPAC2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cc(F)cc(F)c3)CCO2)CC1
InChIInChI=1S/C32H33Cl2F2N3O3/c1-22(40)31(23-5-3-2-4-6-23)9-12-38(13-10-31)14-11-32(24-7-8-28(33)29(34)17-24)21-39(15-16-42-32)30(41)37-27-19-25(35)18-26(36)20-27/h2-8,17-20H,9-16,21H2,1H3,(H,37,41)
InChIKeyIZFKBRJLUQFVJC-UHFFFAOYSA-N
MW616.54 g/mol
LogP7.04
Rot. Bonds7

About 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide

2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide (PubChem CID 44528708) has the molecular formula C32H33Cl2F2N3O3 and a molecular weight of 616.54 g/mol. Its IUPAC name is 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide
PubChem CID44528708
Molecular FormulaC32H33Cl2F2N3O3
Molecular Weight616.54 g/mol
Exact Mass615.19
IUPAC Name2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cc(F)cc(F)c3)CCO2)CC1
InChIInChI=1S/C32H33Cl2F2N3O3/c1-22(40)31(23-5-3-2-4-6-23)9-12-38(13-10-31)14-11-32(24-7-8-28(33)29(34)17-24)21-39(15-16-42-32)30(41)37-27-19-25(35)18-26(36)20-27/h2-8,17-20H,9-16,21H2,1H3,(H,37,41)
InChIKeyIZFKBRJLUQFVJC-UHFFFAOYSA-N
XLogP7.04
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.54
LogP ≤ 57.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide?
The IUPAC name of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide (CID 44528708) is 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide.
What is the SMILES notation for 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide?
The canonical SMILES for 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide is CC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cc(F)cc(F)c3)CCO2)CC1.
What is the InChIKey of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide?
The InChIKey is IZFKBRJLUQFVJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33Cl2F2N3O3/c1-22(40)31(23-5-3-2-4-6-23)9-12-38(13-10-31)14-11-32(24-7-8-28(33)29(34)17-24)21-39(15-16-42-32)30(41)37-27-19-25(35)18-26(36)20-27/h2-8,17-20H,9-16,21H2,1H3,(H,37,41).
What are the key properties of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide?
2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide has a molecular weight of 616.54 g/mol, XLogP of 7.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)morpholine-4-carboxamide is sourced from PubChem (CID 44528708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).