N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide

C31H32Cl2FN3O3 — CID 53316389

IUPACN-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1
InChIInChI=1S/C31H32Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38)/t31-/m0/s1
InChIKeyGZSOMSMPMRBKAO-HKBQPEDESA-N
MW584.52 g/mol
LogP5.91
Rot. Bonds7

About N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide

N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide (PubChem CID 53316389) has the molecular formula C31H32Cl2FN3O3 and a molecular weight of 584.52 g/mol. Its IUPAC name is N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide
PubChem CID53316389
Molecular FormulaC31H32Cl2FN3O3
Molecular Weight584.52 g/mol
Exact Mass583.18
IUPAC NameN-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide
SMILESCC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1
InChIInChI=1S/C31H32Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38)/t31-/m0/s1
InChIKeyGZSOMSMPMRBKAO-HKBQPEDESA-N
XLogP5.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.52
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide?
The IUPAC name of N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide (CID 53316389) is N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide.
What is the SMILES notation for N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide?
The canonical SMILES for N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide is CC(=O)NC1(c2cccc(F)c2)CCN(CC[C@@]2(c3ccc(Cl)c(Cl)c3)CN(c3ccccc3)C(=O)CO2)CC1.
What is the InChIKey of N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide?
The InChIKey is GZSOMSMPMRBKAO-HKBQPEDESA-N. The full InChI is InChI=1S/C31H32Cl2FN3O3/c1-22(38)35-30(23-6-5-7-25(34)18-23)12-15-36(16-13-30)17-14-31(24-10-11-27(32)28(33)19-24)21-37(29(39)20-40-31)26-8-3-2-4-9-26/h2-11,18-19H,12-17,20-21H2,1H3,(H,35,38)/t31-/m0/s1.
What are the key properties of N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide?
N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide has a molecular weight of 584.52 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[(2R)-2-(3,4-dichlorophenyl)-5-oxo-4-phenylmorpholin-2-yl]ethyl]-4-(3-fluorophenyl)piperidin-4-yl]acetamide is sourced from PubChem (CID 53316389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).