tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate

C27H37F4NO3 — CID 118110490

IUPACtert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(CC3(C(F)(F)F)CCCC3)CC2)cc1F
InChIInChI=1S/C27H37F4NO3/c1-25(2,3)35-24(33)21-14-20(19-6-7-19)23(15-22(21)28)34-16-18-8-12-32(13-9-18)17-26(27(29,30)31)10-4-5-11-26/h14-15,18-19H,4-13,16-17H2,1-3H3
InChIKeyVNTJMSFIPCBWND-UHFFFAOYSA-N
MW499.59 g/mol
LogP6.87
Rot. Bonds7

About tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate

tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate (PubChem CID 118110490) has the molecular formula C27H37F4NO3 and a molecular weight of 499.59 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
PubChem CID118110490
Molecular FormulaC27H37F4NO3
Molecular Weight499.59 g/mol
Exact Mass499.27
IUPAC Nametert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(CC3(C(F)(F)F)CCCC3)CC2)cc1F
InChIInChI=1S/C27H37F4NO3/c1-25(2,3)35-24(33)21-14-20(19-6-7-19)23(15-22(21)28)34-16-18-8-12-32(13-9-18)17-26(27(29,30)31)10-4-5-11-26/h14-15,18-19H,4-13,16-17H2,1-3H3
InChIKeyVNTJMSFIPCBWND-UHFFFAOYSA-N
XLogP6.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.59
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate with MolForge

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Related Compounds

5-cyclopropyl-2-fluoro-N-methylsulfanyl-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzamide
CID 144850164
[[5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoyl]-methylsulfonylamino] 2,2,2-trifluoroacetate
CID 141450870
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110563
tert-butyl 5-cyclopropyl-4-[[1-(difluoromethyl)cyclohexyl]methoxy]-2-fluorobenzoate
CID 86703732
tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 118111056
tert-butyl 4-[[2-cyclopropyl-5-fluoro-4-[(2-methylpropan-2-yl)oxycarbonyl]phenoxy]methyl]-4-methylpiperidine-1-carboxylate
CID 118111001
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
tert-butyl 4-(cyclopentylmethoxy)-2-fluoro-5-methylbenzoate
CID 167488791
1-[5-cyclopropyl-2-fluoro-4-[[1-(trifluoromethyl)cyclohexyl]methoxy]phenyl]ethanone
CID 123283046
2-fluoro-4-[4-[[1-[[1-(trifluoromethyl)cyclobutyl]methyl]piperidin-4-yl]methoxy]phenyl]benzoic acid
CID 90018213
tert-butyl 4-[(1-benzylpiperidin-4-yl)methoxy]-5-chloro-2-fluorobenzoate
CID 118110654

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate (CID 118110490) is tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(CC3(C(F)(F)F)CCCC3)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate?
The InChIKey is VNTJMSFIPCBWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37F4NO3/c1-25(2,3)35-24(33)21-14-20(19-6-7-19)23(15-22(21)28)34-16-18-8-12-32(13-9-18)17-26(27(29,30)31)10-4-5-11-26/h14-15,18-19H,4-13,16-17H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate?
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate has a molecular weight of 499.59 g/mol, XLogP of 6.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate is sourced from PubChem (CID 118110490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).