4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

C18H23F3N2O5 — CID 74419548

IUPAC4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccc(OC(F)(F)F)cc2)C2COC(O2)C1N1CCOCC1
InChIInChI=1S/C18H23F3N2O5/c19-18(20,21)28-12-3-1-11(2-4-12)9-22-14-13-10-26-17(27-13)15(16(14)24)23-5-7-25-8-6-23/h1-4,13-17,22,24H,5-10H2
InChIKeyWWBGNHDGNMTLLZ-UHFFFAOYSA-N
MW404.39 g/mol
LogP0.86
Rot. Bonds5

About 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol

4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (PubChem CID 74419548) has the molecular formula C18H23F3N2O5 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
PubChem CID74419548
Molecular FormulaC18H23F3N2O5
Molecular Weight404.39 g/mol
Exact Mass404.16
IUPAC Name4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
SMILESOC1C(NCc2ccc(OC(F)(F)F)cc2)C2COC(O2)C1N1CCOCC1
InChIInChI=1S/C18H23F3N2O5/c19-18(20,21)28-12-3-1-11(2-4-12)9-22-14-13-10-26-17(27-13)15(16(14)24)23-5-7-25-8-6-23/h1-4,13-17,22,24H,5-10H2
InChIKeyWWBGNHDGNMTLLZ-UHFFFAOYSA-N
XLogP0.86
TPSA72.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol with MolForge

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Related Compounds

(1R,2S,3S,4S,5R)-4-(4-phenylpiperazin-1-yl)-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163051413
(1S,2S,3S,4R,5R)-2-(benzylamino)-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25338162
4-(4-benzylpiperidin-1-yl)-2-[(4-methoxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577207
(1S,2S,3S,4R,5R)-4-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-phenylphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 45360555
1-[(1R,2R,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-(4-methoxyphenyl)urea
CID 163148720
(1R,2R,3S,4R,5R)-2-(benzylamino)-4-phenoxy-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 163148833
4-(4-methylpiperazin-1-yl)-2-[(1-methylpyrrol-2-yl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 74577275
(1S,2S,3S,4R,5R)-2-[(4-methoxyphenyl)methylamino]-4-phenylsulfanyl-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314377
1-[3-hydroxy-2-[(2-hydroxyphenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 74442661
(1S,2S,3S,4R,5R)-2-[[4-(dimethylamino)phenyl]methylamino]-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 25314698
(1S,2S,3S,4R,5R)-4-[2-(dimethylamino)ethyl-methylamino]-2-[(4-fluorophenyl)methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 28960581
4-(4-methylpyrazol-1-yl)-2-(pyrimidin-5-ylmethylamino)-6,8-dioxabicyclo[3.2.1]octan-3-ol
CID 162790975

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol (CID 74419548) is 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is OC1C(NCc2ccc(OC(F)(F)F)cc2)C2COC(O2)C1N1CCOCC1.
What is the InChIKey of 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
The InChIKey is WWBGNHDGNMTLLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O5/c19-18(20,21)28-12-3-1-11(2-4-12)9-22-14-13-10-26-17(27-13)15(16(14)24)23-5-7-25-8-6-23/h1-4,13-17,22,24H,5-10H2.
What are the key properties of 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol?
4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol has a molecular weight of 404.39 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-2-[[4-(trifluoromethoxy)phenyl]methylamino]-6,8-dioxabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 74419548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).