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

C26H24ClF4N3O3 — CID 16740038

IUPACN-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide
SMILESO=C(N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCOCC1
InChIInChI=1S/C26H24ClF4N3O3/c27-20-9-10-22(32-17-20)25(16-18-5-2-1-3-6-18,33-24(35)34-11-13-36-14-12-34)19-7-4-8-21(15-19)37-26(30,31)23(28)29/h1-10,15,17,23H,11-14,16H2,(H,33,35)/t25-/m1/s1
InChIKeyMRYYMXLNOMQAFK-RUZDIDTESA-N
MW537.94 g/mol
LogP5.50
Rot. Bonds8

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

N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide (PubChem CID 16740038) has the molecular formula C26H24ClF4N3O3 and a molecular weight of 537.94 g/mol. Its IUPAC name is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide
PubChem CID16740038
Molecular FormulaC26H24ClF4N3O3
Molecular Weight537.94 g/mol
Exact Mass537.14
IUPAC NameN-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide
SMILESO=C(N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCOCC1
InChIInChI=1S/C26H24ClF4N3O3/c27-20-9-10-22(32-17-20)25(16-18-5-2-1-3-6-18,33-24(35)34-11-13-36-14-12-34)19-7-4-8-21(15-19)37-26(30,31)23(28)29/h1-10,15,17,23H,11-14,16H2,(H,33,35)/t25-/m1/s1
InChIKeyMRYYMXLNOMQAFK-RUZDIDTESA-N
XLogP5.50
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.94
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide?
The IUPAC name of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide (CID 16740038) is N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide is O=C(N[C@](Cc1ccccc1)(c1cccc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1)N1CCOCC1.
What is the InChIKey of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide?
The InChIKey is MRYYMXLNOMQAFK-RUZDIDTESA-N. The full InChI is InChI=1S/C26H24ClF4N3O3/c27-20-9-10-22(32-17-20)25(16-18-5-2-1-3-6-18,33-24(35)34-11-13-36-14-12-34)19-7-4-8-21(15-19)37-26(30,31)23(28)29/h1-10,15,17,23H,11-14,16H2,(H,33,35)/t25-/m1/s1.
What are the key properties of N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide?
N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide has a molecular weight of 537.94 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(5-chloro-2-pyridinyl)-2-phenyl-1-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]ethyl]morpholine-4-carboxamide is sourced from PubChem (CID 16740038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).