tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate

C25H30F3NO5 — CID 170227598

IUPACtert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(=O)C2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H30F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13H,7,10-11,14H2,1-6H3
InChIKeyPZFBHZFRAAQXSD-UHFFFAOYSA-N
MW481.51 g/mol
LogP6.50
Rot. Bonds4

About tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate (PubChem CID 170227598) has the molecular formula C25H30F3NO5 and a molecular weight of 481.51 g/mol. Its IUPAC name is tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate
PubChem CID170227598
Molecular FormulaC25H30F3NO5
Molecular Weight481.51 g/mol
Exact Mass481.21
IUPAC Nametert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate
SMILESCOc1cc(C(F)(F)F)ccc1-c1oc(C(=O)C2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C
InChIInChI=1S/C25H30F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13H,7,10-11,14H2,1-6H3
InChIKeyPZFBHZFRAAQXSD-UHFFFAOYSA-N
XLogP6.50
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.51
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]-3-methylpiperidine-1-carboxylate
CID 169066803
tert-butyl 3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]azepane-1-carboxylate
CID 169189980
tert-butyl (3R)-3-[hydroxy-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methyl]pyrrolidine-1-carboxylate
CID 169066791
[(3R)-1-cyclopropylpiperidin-3-yl]-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanone
CID 169189933
tert-butyl 3-[5-(2-methoxy-4-methylphenyl)-4-methylfuran-2-carbonyl]pyrrolidine-1-carboxylate
CID 170226476
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
tert-butyl 3-hydroxy-3-(2-methoxyphenyl)piperidine-1-carboxylate
CID 139491021
1-azabicyclo[4.2.1]nonan-7-yl-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-yl]methanol
CID 170227720
1-O-tert-butyl 3-O-ethyl (3R)-3-methylpiperidine-1,3-dicarboxylate
CID 86306952
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl (3S)-3-chloro-3-methylpiperidine-1-carboxylate
CID 97171665
tert-butyl 4-[2-amino-5-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 154031682

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate (CID 170227598) is tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate is COc1cc(C(F)(F)F)ccc1-c1oc(C(=O)C2(C)CCCN(C(=O)OC(C)(C)C)C2)cc1C.
What is the InChIKey of tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is PZFBHZFRAAQXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO5/c1-15-12-19(33-20(15)17-9-8-16(25(26,27)28)13-18(17)32-6)21(30)24(5)10-7-11-29(14-24)22(31)34-23(2,3)4/h8-9,12-13H,7,10-11,14H2,1-6H3.
What are the key properties of tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 481.51 g/mol, XLogP of 6.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-[2-methoxy-4-(trifluoromethyl)phenyl]-4-methylfuran-2-carbonyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 170227598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).