tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate

C29H28F3N3O3 — CID 171471468

IUPACtert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(C(F)(F)F)c5)coc4c3)cc2)CC1
InChIInChI=1S/C29H28F3N3O3/c1-28(2,3)38-27(36)35-13-11-34(12-14-35)23-9-7-19(8-10-23)21-16-25-26(33-17-21)24(18-37-25)20-5-4-6-22(15-20)29(30,31)32/h4-10,15-18H,11-14H2,1-3H3
InChIKeyGXXAIXDQFSBGNL-UHFFFAOYSA-N
MW523.56 g/mol
LogP7.24
Rot. Bonds3

About tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate (PubChem CID 171471468) has the molecular formula C29H28F3N3O3 and a molecular weight of 523.56 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
PubChem CID171471468
Molecular FormulaC29H28F3N3O3
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Nametert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(C(F)(F)F)c5)coc4c3)cc2)CC1
InChIInChI=1S/C29H28F3N3O3/c1-28(2,3)38-27(36)35-13-11-34(12-14-35)23-9-7-19(8-10-23)21-16-25-26(33-17-21)24(18-37-25)20-5-4-6-22(15-20)29(30,31)32/h4-10,15-18H,11-14H2,1-3H3
InChIKeyGXXAIXDQFSBGNL-UHFFFAOYSA-N
XLogP7.24
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[4-[3-(3-tert-butylsulfanylphenyl)furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate
CID 171471580
6-[4-(4-methylpiperazin-1-yl)phenyl]-3-[3-(1,1,2,2,2-pentafluoroethyl)phenyl]furo[3,2-b]pyridine
CID 171471479
6-(4-piperazin-1-ylphenyl)-3-[3-(trifluoromethoxy)phenyl]furo[3,2-b]pyridine
CID 171471559
[3-[6-[4-(4-methylpiperazin-1-yl)phenyl]furo[3,2-b]pyridin-3-yl]phenyl]methanamine
CID 171471594
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[[3-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl]methyl]piperazine-1-carboxylate
CID 54773255
ethane;5-[6-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-carboxylic acid
CID 145001741
tert-butyl 4-[4-(2,2,2-trifluoroethoxy)phenyl]piperazine-1-carboxylate
CID 68847847
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-[3-(trifluoromethyl)phenyl]-1,4-diazepane-1-carboxylate;1-[3-(trifluoromethyl)phenyl]-1,4-diazepane
CID 159737493
tert-butyl 4-[4-(3-bromopyrazolo[1,5-a]pyrimidin-6-yl)phenyl]piperazine-1-carboxylate;methane
CID 144698217
[2-(methylamino)-2-oxoethyl] 4-[6-[3-(trifluoromethyl)phenyl]-3-pyridinyl]piperazine-1-carboxylate
CID 59218218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate (CID 171471468) is tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(-c3cnc4c(-c5cccc(C(F)(F)F)c5)coc4c3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
The InChIKey is GXXAIXDQFSBGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N3O3/c1-28(2,3)38-27(36)35-13-11-34(12-14-35)23-9-7-19(8-10-23)21-16-25-26(33-17-21)24(18-37-25)20-5-4-6-22(15-20)29(30,31)32/h4-10,15-18H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate?
tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate has a molecular weight of 523.56 g/mol, XLogP of 7.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-[3-(trifluoromethyl)phenyl]furo[3,2-b]pyridin-6-yl]phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 171471468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).