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

C33H34Cl2F3N3O3 — CID 44528718

IUPAC2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCO2)CC1
InChIInChI=1S/C33H34Cl2F3N3O3/c1-23(42)31(24-6-3-2-4-7-24)12-15-40(16-13-31)17-14-32(25-10-11-28(34)29(35)21-25)22-41(18-19-44-32)30(43)39-27-9-5-8-26(20-27)33(36,37)38/h2-11,20-21H,12-19,22H2,1H3,(H,39,43)
InChIKeyINUUUKPQSHDYDQ-UHFFFAOYSA-N
MW648.55 g/mol
LogP7.78
Rot. Bonds7

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

2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide (PubChem CID 44528718) has the molecular formula C33H34Cl2F3N3O3 and a molecular weight of 648.55 g/mol. Its IUPAC name is 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
PubChem CID44528718
Molecular FormulaC33H34Cl2F3N3O3
Molecular Weight648.55 g/mol
Exact Mass647.19
IUPAC Name2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
SMILESCC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCO2)CC1
InChIInChI=1S/C33H34Cl2F3N3O3/c1-23(42)31(24-6-3-2-4-7-24)12-15-40(16-13-31)17-14-32(25-10-11-28(34)29(35)21-25)22-41(18-19-44-32)30(43)39-27-9-5-8-26(20-27)33(36,37)38/h2-11,20-21H,12-19,22H2,1H3,(H,39,43)
InChIKeyINUUUKPQSHDYDQ-UHFFFAOYSA-N
XLogP7.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.55
LogP ≤ 57.78
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-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The IUPAC name of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide (CID 44528718) is 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide is CC(=O)C1(c2ccccc2)CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCO2)CC1.
What is the InChIKey of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The InChIKey is INUUUKPQSHDYDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34Cl2F3N3O3/c1-23(42)31(24-6-3-2-4-7-24)12-15-40(16-13-31)17-14-32(25-10-11-28(34)29(35)21-25)22-41(18-19-44-32)30(43)39-27-9-5-8-26(20-27)33(36,37)38/h2-11,20-21H,12-19,22H2,1H3,(H,39,43).
What are the key properties of 2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
2-[2-(4-acetyl-4-phenylpiperidin-1-yl)ethyl]-2-(3,4-dichlorophenyl)-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide has a molecular weight of 648.55 g/mol, XLogP of 7.78, 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-(trifluoromethyl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 44528718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).