(2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide

C28H28ClF4N3O3 — CID 16739942

IUPAC(2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@@](Cc2ccccc2)(c2cccc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C[C@H](C)O1
InChIInChI=1S/C28H28ClF4N3O3/c1-18-16-36(17-19(2)38-18)26(37)35-27(14-20-7-4-3-5-8-20,24-12-11-22(29)15-34-24)21-9-6-10-23(13-21)39-28(32,33)25(30)31/h3-13,15,18-19,25H,14,16-17H2,1-2H3,(H,35,37)/t18-,19+,27-/m0/s1
InChIKeyCALFJBXHWLUDQA-CUMRGQLISA-N
MW566.00 g/mol
LogP6.28
Rot. Bonds8

About (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide

(2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide (PubChem CID 16739942) has the molecular formula C28H28ClF4N3O3 and a molecular weight of 566.00 g/mol. Its IUPAC name is (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide.

Molecular Properties

Compound Name(2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
PubChem CID16739942
Molecular FormulaC28H28ClF4N3O3
Molecular Weight566.00 g/mol
Exact Mass565.18
IUPAC Name(2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide
SMILESC[C@@H]1CN(C(=O)N[C@@](Cc2ccccc2)(c2cccc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C[C@H](C)O1
InChIInChI=1S/C28H28ClF4N3O3/c1-18-16-36(17-19(2)38-18)26(37)35-27(14-20-7-4-3-5-8-20,24-12-11-22(29)15-34-24)21-9-6-10-23(13-21)39-28(32,33)25(30)31/h3-13,15,18-19,25H,14,16-17H2,1-2H3,(H,35,37)/t18-,19+,27-/m0/s1
InChIKeyCALFJBXHWLUDQA-CUMRGQLISA-N
XLogP6.28
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.00
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide?
The IUPAC name of (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide (CID 16739942) is (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide.
What is the SMILES notation for (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide?
The canonical SMILES for (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide is C[C@@H]1CN(C(=O)N[C@@](Cc2ccccc2)(c2cccc(OC(F)(F)C(F)F)c2)c2ccc(Cl)cn2)C[C@H](C)O1.
What is the InChIKey of (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide?
The InChIKey is CALFJBXHWLUDQA-CUMRGQLISA-N. The full InChI is InChI=1S/C28H28ClF4N3O3/c1-18-16-36(17-19(2)38-18)26(37)35-27(14-20-7-4-3-5-8-20,24-12-11-22(29)15-34-24)21-9-6-10-23(13-21)39-28(32,33)25(30)31/h3-13,15,18-19,25H,14,16-17H2,1-2H3,(H,35,37)/t18-,19+,27-/m0/s1.
What are the key properties of (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide?
(2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide has a molecular weight of 566.00 g/mol, XLogP of 6.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,6R)-N-[(1S)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]-2,6-dimethylmorpholine-4-carboxamide is sourced from PubChem (CID 16739942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).