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

C30H31Cl2F2N3O2 — CID 44528709

IUPAC2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H31Cl2F2N3O2/c31-27-7-6-23(16-28(27)32)30(10-13-36-11-8-22(9-12-36)21-4-2-1-3-5-21)20-37(14-15-39-30)29(38)35-26-18-24(33)17-25(34)19-26/h1-7,16-19,22H,8-15,20H2,(H,35,38)
InChIKeyIVUJSISMRKSLRP-UHFFFAOYSA-N
MW574.50 g/mol
LogP7.30
Rot. Bonds6

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

2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide (PubChem CID 44528709) has the molecular formula C30H31Cl2F2N3O2 and a molecular weight of 574.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide
PubChem CID44528709
Molecular FormulaC30H31Cl2F2N3O2
Molecular Weight574.50 g/mol
Exact Mass573.18
IUPAC Name2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide
SMILESO=C(Nc1cc(F)cc(F)c1)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C30H31Cl2F2N3O2/c31-27-7-6-23(16-28(27)32)30(10-13-36-11-8-22(9-12-36)21-4-2-1-3-5-21)20-37(14-15-39-30)29(38)35-26-18-24(33)17-25(34)19-26/h1-7,16-19,22H,8-15,20H2,(H,35,38)
InChIKeyIVUJSISMRKSLRP-UHFFFAOYSA-N
XLogP7.30
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.50
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide (CID 44528709) is 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide is O=C(Nc1cc(F)cc(F)c1)N1CCOC(CCN2CCC(c3ccccc3)CC2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
The InChIKey is IVUJSISMRKSLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2F2N3O2/c31-27-7-6-23(16-28(27)32)30(10-13-36-11-8-22(9-12-36)21-4-2-1-3-5-21)20-37(14-15-39-30)29(38)35-26-18-24(33)17-25(34)19-26/h1-7,16-19,22H,8-15,20H2,(H,35,38).
What are the key properties of 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide?
2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide has a molecular weight of 574.50 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-(3,5-difluorophenyl)-2-[2-(4-phenylpiperidin-1-yl)ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 44528709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).