(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one

C23H26Cl2N2O2 — CID 71663697

IUPAC(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one
SMILESCNCC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C23H26Cl2N2O2/c1-26-12-11-20-23(28)27(14-15-5-6-15)21(16-7-9-18(24)10-8-16)22(29-20)17-3-2-4-19(25)13-17/h2-4,7-10,13,15,20-22,26H,5-6,11-12,14H2,1H3/t20-,21+,22-/m0/s1
InChIKeyFODTWMGUVKCBDV-BDTNDASRSA-N
MW433.38 g/mol
LogP5.02
Rot. Bonds7

About (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one

(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one (PubChem CID 71663697) has the molecular formula C23H26Cl2N2O2 and a molecular weight of 433.38 g/mol. Its IUPAC name is (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one.

Molecular Properties

Compound Name(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one
PubChem CID71663697
Molecular FormulaC23H26Cl2N2O2
Molecular Weight433.38 g/mol
Exact Mass432.14
IUPAC Name(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one
SMILESCNCC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O
InChIInChI=1S/C23H26Cl2N2O2/c1-26-12-11-20-23(28)27(14-15-5-6-15)21(16-7-9-18(24)10-8-16)22(29-20)17-3-2-4-19(25)13-17/h2-4,7-10,13,15,20-22,26H,5-6,11-12,14H2,1H3/t20-,21+,22-/m0/s1
InChIKeyFODTWMGUVKCBDV-BDTNDASRSA-N
XLogP5.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.38
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one?
The IUPAC name of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one (CID 71663697) is (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one.
What is the SMILES notation for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one?
The canonical SMILES for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one is CNCC[C@@H]1O[C@@H](c2cccc(Cl)c2)[C@@H](c2ccc(Cl)cc2)N(CC2CC2)C1=O.
What is the InChIKey of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one?
The InChIKey is FODTWMGUVKCBDV-BDTNDASRSA-N. The full InChI is InChI=1S/C23H26Cl2N2O2/c1-26-12-11-20-23(28)27(14-15-5-6-15)21(16-7-9-18(24)10-8-16)22(29-20)17-3-2-4-19(25)13-17/h2-4,7-10,13,15,20-22,26H,5-6,11-12,14H2,1H3/t20-,21+,22-/m0/s1.
What are the key properties of (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one?
(2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one has a molecular weight of 433.38 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-(cyclopropylmethyl)-2-[2-(methylamino)ethyl]morpholin-3-one is sourced from PubChem (CID 71663697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).