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

C34H37Cl2F3N4O3 — CID 44528717

IUPAC2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCO2)CC1
InChIInChI=1S/C34H37Cl2F3N4O3/c1-2-31(44)43(27-9-4-3-5-10-27)28-13-16-41(17-14-28)18-15-33(24-11-12-29(35)30(36)22-24)23-42(19-20-46-33)32(45)40-26-8-6-7-25(21-26)34(37,38)39/h3-12,21-22,28H,2,13-20,23H2,1H3,(H,40,45)
InChIKeyRPUAMPNKURYVLZ-UHFFFAOYSA-N
MW677.60 g/mol
LogP8.07
Rot. Bonds8

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

2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide (PubChem CID 44528717) has the molecular formula C34H37Cl2F3N4O3 and a molecular weight of 677.60 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
PubChem CID44528717
Molecular FormulaC34H37Cl2F3N4O3
Molecular Weight677.60 g/mol
Exact Mass676.22
IUPAC Name2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide
SMILESCCC(=O)N(c1ccccc1)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCO2)CC1
InChIInChI=1S/C34H37Cl2F3N4O3/c1-2-31(44)43(27-9-4-3-5-10-27)28-13-16-41(17-14-28)18-15-33(24-11-12-29(35)30(36)22-24)23-42(19-20-46-33)32(45)40-26-8-6-7-25(21-26)34(37,38)39/h3-12,21-22,28H,2,13-20,23H2,1H3,(H,40,45)
InChIKeyRPUAMPNKURYVLZ-UHFFFAOYSA-N
XLogP8.07
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.60
LogP ≤ 58.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide (CID 44528717) is 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide is CCC(=O)N(c1ccccc1)C1CCN(CCC2(c3ccc(Cl)c(Cl)c3)CN(C(=O)Nc3cccc(C(F)(F)F)c3)CCO2)CC1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
The InChIKey is RPUAMPNKURYVLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37Cl2F3N4O3/c1-2-31(44)43(27-9-4-3-5-10-27)28-13-16-41(17-14-28)18-15-33(24-11-12-29(35)30(36)22-24)23-42(19-20-46-33)32(45)40-26-8-6-7-25(21-26)34(37,38)39/h3-12,21-22,28H,2,13-20,23H2,1H3,(H,40,45).
What are the key properties of 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide?
2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide has a molecular weight of 677.60 g/mol, XLogP of 8.07, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-2-[2-[4-(N-propanoylanilino)piperidin-1-yl]ethyl]-N-[3-(trifluoromethyl)phenyl]morpholine-4-carboxamide is sourced from PubChem (CID 44528717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).