(1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

C27H25F3N2O3 — CID 46229199

IUPAC(1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C27H25F3N2O3/c28-27(29,30)17-31-25(33)24-22-16-32(18-26(34-22,35-24)21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-15,22-24H,16-18H2,(H,31,33)/t22-,24+,26+/m0/s1
InChIKeyRDXIEOQKNBWIIB-GGBSJPMNSA-N
MW482.50 g/mol
LogP4.41
Rot. Bonds6

About (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide

(1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (PubChem CID 46229199) has the molecular formula C27H25F3N2O3 and a molecular weight of 482.50 g/mol. Its IUPAC name is (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.

Molecular Properties

Compound Name(1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
PubChem CID46229199
Molecular FormulaC27H25F3N2O3
Molecular Weight482.50 g/mol
Exact Mass482.18
IUPAC Name(1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
SMILESO=C(NCC(F)(F)F)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2
InChIInChI=1S/C27H25F3N2O3/c28-27(29,30)17-31-25(33)24-22-16-32(18-26(34-22,35-24)21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-15,22-24H,16-18H2,(H,31,33)/t22-,24+,26+/m0/s1
InChIKeyRDXIEOQKNBWIIB-GGBSJPMNSA-N
XLogP4.41
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.50
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide with MolForge

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Related Compounds

(1R,4S,5R,7R)-3,4-dibenzyl-N-butyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229123
(1R,4S,5R,7R)-3,4-dibenzyl-N-cyclohexyl-2-oxo-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229169
(1R,5R,6R)-3-benzyl-N-[(1R)-2-hydroxy-1-phenyl-ethyl]-4-oxo-7,8-dioxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 46228966
(1R,5R,7R)-3-benzhydryl-2-oxo-N-pentyl-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229004
(1R,5R,7R)-3-benzhydryl-N-cyclohexyl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229005
(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229006
(1R,5R,7R)-3-benzhydryl-7-(morpholine-4-carbonyl)-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229030
ethyl 4-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperazine-1-carboxylate
CID 46229031
(1R,5R,7R)-3-benzhydryl-7-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octan-2-one
CID 46229032
ethyl 1-[(1R,5R,7R)-3-benzhydryl-2-oxo-5-phenyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carbonyl]piperidine-4-carboxylate
CID 46229033
(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229149
(1R,4S,5R,7R)-3,4-dibenzyl-2-oxo-N-(1-phenylethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 46229150

Frequently Asked Questions

What is the IUPAC name of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The IUPAC name of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide (CID 46229199) is (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide.
What is the SMILES notation for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The canonical SMILES for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is O=C(NCC(F)(F)F)[C@@H]1O[C@@]2(c3ccccc3)CN(C(c3ccccc3)c3ccccc3)C[C@@H]1O2.
What is the InChIKey of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
The InChIKey is RDXIEOQKNBWIIB-GGBSJPMNSA-N. The full InChI is InChI=1S/C27H25F3N2O3/c28-27(29,30)17-31-25(33)24-22-16-32(18-26(34-22,35-24)21-14-8-3-9-15-21)23(19-10-4-1-5-11-19)20-12-6-2-7-13-20/h1-15,22-24H,16-18H2,(H,31,33)/t22-,24+,26+/m0/s1.
What are the key properties of (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide?
(1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide has a molecular weight of 482.50 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S,7R)-3-benzhydryl-5-phenyl-N-(2,2,2-trifluoroethyl)-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide is sourced from PubChem (CID 46229199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).