tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate

C28H31Cl2F4NO3 — CID 118110563

IUPACtert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C28H31Cl2F4NO3/c1-27(2,3)38-26(36)22-13-21(17-4-5-17)24(14-23(22)31)37-15-16-6-8-35(9-7-16)25(28(32,33)34)18-10-19(29)12-20(30)11-18/h10-14,16-17,25H,4-9,15H2,1-3H3
InChIKeyCEJJMZLCLIFKEM-UHFFFAOYSA-N
MW576.46 g/mol
LogP8.36
Rot. Bonds7

About tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate

tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (PubChem CID 118110563) has the molecular formula C28H31Cl2F4NO3 and a molecular weight of 576.46 g/mol. Its IUPAC name is tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
PubChem CID118110563
Molecular FormulaC28H31Cl2F4NO3
Molecular Weight576.46 g/mol
Exact Mass575.16
IUPAC Nametert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F
InChIInChI=1S/C28H31Cl2F4NO3/c1-27(2,3)38-26(36)22-13-21(17-4-5-17)24(14-23(22)31)37-15-16-6-8-35(9-7-16)25(28(32,33)34)18-10-19(29)12-20(30)11-18/h10-14,16-17,25H,4-9,15H2,1-3H3
InChIKeyCEJJMZLCLIFKEM-UHFFFAOYSA-N
XLogP8.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.46
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate with MolForge

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Related Compounds

tert-butyl 4-[[1-[1-(3-chloro-4-fluorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 118111056
(2S)-2-cyclopropyl-2-[[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]amino]acetic acid
CID 118648834
methyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110470
(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118653742
2-[(2S,4R)-1-[5-cyclopropyl-4-[[1-[(1R)-1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidin-2-yl]prop-2-enoic acid
CID 138700067
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917
tert-butyl 4-[(1-benzhydrylazetidin-3-yl)methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 86703779
[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorophenyl]-[(1R,2R)-2-methylcyclopentyl]methanone
CID 166761416
tert-butyl 5-cyclopropyl-2-fluoro-4-[[1-[[1-(trifluoromethyl)cyclopentyl]methyl]piperidin-4-yl]methoxy]benzoate
CID 118110490
tert-butyl 4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]-5-cyclopropyl-2-fluorobenzoate
CID 90015935
5-cyclopropyl-N-cyclopropylsulfonyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzamide
CID 118110907

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The IUPAC name of tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate (CID 118110563) is tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The canonical SMILES for tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(OCC2CCN(C(c3cc(Cl)cc(Cl)c3)C(F)(F)F)CC2)cc1F.
What is the InChIKey of tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
The InChIKey is CEJJMZLCLIFKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2F4NO3/c1-27(2,3)38-26(36)22-13-21(17-4-5-17)24(14-23(22)31)37-15-16-6-8-35(9-7-16)25(28(32,33)34)18-10-19(29)12-20(30)11-18/h10-14,16-17,25H,4-9,15H2,1-3H3.
What are the key properties of tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate?
tert-butyl 5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate has a molecular weight of 576.46 g/mol, XLogP of 8.36, 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-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate is sourced from PubChem (CID 118110563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).