(3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one

C35H36F2N2O3 — CID 68563893

IUPAC(3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one
SMILESC[C@@H]1N[C@@H]([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1=O
InChIInChI=1S/C35H36F2N2O3/c1-25-35(40)42-24-32(38-25)34(41-23-28-15-9-4-10-16-28)33(19-29-17-30(36)20-31(37)18-29)39(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-18,20,25,32-34,38H,19,21-24H2,1H3/t25-,32+,33-,34-/m0/s1
InChIKeyTWFCPKWZCXSRAL-ZFROEGICSA-N
MW570.68 g/mol
LogP6.07
Rot. Bonds12

About (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one

(3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one (PubChem CID 68563893) has the molecular formula C35H36F2N2O3 and a molecular weight of 570.68 g/mol. Its IUPAC name is (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one.

Molecular Properties

Compound Name(3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one
PubChem CID68563893
Molecular FormulaC35H36F2N2O3
Molecular Weight570.68 g/mol
Exact Mass570.27
IUPAC Name(3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one
SMILESC[C@@H]1N[C@@H]([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1=O
InChIInChI=1S/C35H36F2N2O3/c1-25-35(40)42-24-32(38-25)34(41-23-28-15-9-4-10-16-28)33(19-29-17-30(36)20-31(37)18-29)39(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-18,20,25,32-34,38H,19,21-24H2,1H3/t25-,32+,33-,34-/m0/s1
InChIKeyTWFCPKWZCXSRAL-ZFROEGICSA-N
XLogP6.07
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.68
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one?
The IUPAC name of (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one (CID 68563893) is (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one.
What is the SMILES notation for (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one?
The canonical SMILES for (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one is C[C@@H]1N[C@@H]([C@H](OCc2ccccc2)[C@H](Cc2cc(F)cc(F)c2)N(Cc2ccccc2)Cc2ccccc2)COC1=O.
What is the InChIKey of (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one?
The InChIKey is TWFCPKWZCXSRAL-ZFROEGICSA-N. The full InChI is InChI=1S/C35H36F2N2O3/c1-25-35(40)42-24-32(38-25)34(41-23-28-15-9-4-10-16-28)33(19-29-17-30(36)20-31(37)18-29)39(21-26-11-5-2-6-12-26)22-27-13-7-3-8-14-27/h2-18,20,25,32-34,38H,19,21-24H2,1H3/t25-,32+,33-,34-/m0/s1.
What are the key properties of (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one?
(3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one has a molecular weight of 570.68 g/mol, XLogP of 6.07, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-[(1S,2S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-3-methylmorpholin-2-one is sourced from PubChem (CID 68563893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).