[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

C22H24F3NO3 — CID 154811758

IUPAC[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C2
InChIInChI=1S/C22H24F3NO3/c23-22(24,25)17-4-2-6-20(10-17)29-19-5-1-3-16(9-19)11-26-12-18-7-8-28-15-21(18,13-26)14-27/h1-6,9-10,18,27H,7-8,11-15H2/t18-,21+/m0/s1
InChIKeyMWHCSAJEXOEERI-GHTZIAJQSA-N
MW407.43 g/mol
LogP4.33
Rot. Bonds5

About [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol

[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (PubChem CID 154811758) has the molecular formula C22H24F3NO3 and a molecular weight of 407.43 g/mol. Its IUPAC name is [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.

Molecular Properties

Compound Name[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
PubChem CID154811758
Molecular FormulaC22H24F3NO3
Molecular Weight407.43 g/mol
Exact Mass407.17
IUPAC Name[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
SMILESOC[C@]12COCC[C@H]1CN(Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C2
InChIInChI=1S/C22H24F3NO3/c23-22(24,25)17-4-2-6-20(10-17)29-19-5-1-3-16(9-19)11-26-12-18-7-8-28-15-21(18,13-26)14-27/h1-6,9-10,18,27H,7-8,11-15H2/t18-,21+/m0/s1
InChIKeyMWHCSAJEXOEERI-GHTZIAJQSA-N
XLogP4.33
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol with MolForge

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Related Compounds

[(3aS,7aR)-2-[(3-prop-2-enoxyphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811422
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
[(3aS,7aR)-2-[(4-butylphenyl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154812109
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137334545
[(3aS,7aR)-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811558
(6S,11S)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-2,8-diazaspiro[5.5]undecan-11-ol
CID 164690797
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxamide
CID 154014977
4-benzyl-2-[4-[3-(trifluoromethyl)phenoxy]phenyl]morpholine
CID 66653794
2-[(3aS,7aR)-3a-(hydroxymethyl)-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-2-yl]-N-(2-phenylethyl)acetamide
CID 154812017
[(3aR,7aR)-2-[[3-(2-piperidin-1-ylethoxy)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrol-7a-yl]methanol
CID 137337059
[(3aS,7aR)-2-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol
CID 154811465
2-[[3-(trifluoromethoxy)phenyl]methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid
CID 139599692

Frequently Asked Questions

What is the IUPAC name of [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The IUPAC name of [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol (CID 154811758) is [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol.
What is the SMILES notation for [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The canonical SMILES for [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is OC[C@]12COCC[C@H]1CN(Cc1cccc(Oc3cccc(C(F)(F)F)c3)c1)C2.
What is the InChIKey of [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
The InChIKey is MWHCSAJEXOEERI-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H24F3NO3/c23-22(24,25)17-4-2-6-20(10-17)29-19-5-1-3-16(9-19)11-26-12-18-7-8-28-15-21(18,13-26)14-27/h1-6,9-10,18,27H,7-8,11-15H2/t18-,21+/m0/s1.
What are the key properties of [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol?
[(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol has a molecular weight of 407.43 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,7aR)-2-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrol-3a-yl]methanol is sourced from PubChem (CID 154811758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).