tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate

C25H32F3NO5 — CID 169189980

IUPACtert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CCCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H32F3NO5/c1-15-12-20(33-22(15)18-10-9-17(25(26,27)28)13-19(18)32-5)21(30)16-8-6-7-11-29(14-16)23(31)34-24(2,3)4/h9-10,12-13,16,21,30H,6-8,11,14H2,1-5H3
InChIKeyNZSXZVUQAFTFAN-UHFFFAOYSA-N
MW483.53 g/mol
LogP6.35
Rot. Bonds4

About tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate

tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate (PubChem CID 169189980) has the molecular formula C25H32F3NO5 and a molecular weight of 483.53 g/mol. Its IUPAC name is tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
PubChem CID169189980
Molecular FormulaC25H32F3NO5
Molecular Weight483.53 g/mol
Exact Mass483.22
IUPAC Nametert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CCCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H32F3NO5/c1-15-12-20(33-22(15)18-10-9-17(25(26,27)28)13-19(18)32-5)21(30)16-8-6-7-11-29(14-16)23(31)34-24(2,3)4/h9-10,12-13,16,21,30H,6-8,11,14H2,1-5H3
InChIKeyNZSXZVUQAFTFAN-UHFFFAOYSA-N
XLogP6.35
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.53
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
CID 169066791
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066803
1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 170227720
(S)-1-azabicyclo[2.2.2]octan-3-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 169066867
tert-butyl 3-[hydroxy-[6-(2-methoxy-4-methylphenyl)-5-methylpyridazin-3-yl]methyl]azepane-1-carboxylate
CID 170226535
tert-butyl 3-[5-(2-methoxy-4-methylphenyl)-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
CID 170226476
[(3R)-1-cyclopropylpiperidin-3-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanone
CID 169189933
tert-butyl 3-[hydroxy-(4-methoxyphenyl)methyl]piperidine-1-carboxylate
CID 73304645
tert-butyl (3R)-3-[[4-(2-methoxy-4-methylphenyl)-7-(trifluoromethyl)phthalazin-1-yl]amino]piperidine-1-carboxylate
CID 166151325
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
4-[hydroxy-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]methyl]benzoic acid
CID 83855984
tert-butyl (3R)-3-[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methylpyridazine-3-carbonyl]piperidine-1-carboxylate
CID 169189914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate?
The IUPAC name of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate (CID 169189980) is tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc(C(O)C2CCCCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate?
The InChIKey is NZSXZVUQAFTFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3NO5/c1-15-12-20(33-22(15)18-10-9-17(25(26,27)28)13-19(18)32-5)21(30)16-8-6-7-11-29(14-16)23(31)34-24(2,3)4/h9-10,12-13,16,21,30H,6-8,11,14H2,1-5H3.
What are the key properties of tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate?
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate has a molecular weight of 483.53 g/mol, XLogP of 6.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate is sourced from PubChem (CID 169189980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).