tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

C26H30ClF2NO3 — CID 118110491

IUPACtert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H30ClF2NO3/c1-26(2,3)33-25(31)21-14-20(16-4-5-16)17(12-23(21)29)15-30-10-8-19(9-11-30)32-24-7-6-18(28)13-22(24)27/h6-7,12-14,16,19H,4-5,8-11,15H2,1-3H3
InChIKeyYTECCFCELVPCHK-UHFFFAOYSA-N
MW477.98 g/mol
LogP6.49
Rot. Bonds6

About tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118110491) has the molecular formula C26H30ClF2NO3 and a molecular weight of 477.98 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
PubChem CID118110491
Molecular FormulaC26H30ClF2NO3
Molecular Weight477.98 g/mol
Exact Mass477.19
IUPAC Nametert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(F)cc3Cl)CC2)cc1F
InChIInChI=1S/C26H30ClF2NO3/c1-26(2,3)33-25(31)21-14-20(16-4-5-16)17(12-23(21)29)15-30-10-8-19(9-11-30)32-24-7-6-18(28)13-22(24)27/h6-7,12-14,16,19H,4-5,8-11,15H2,1-3H3
InChIKeyYTECCFCELVPCHK-UHFFFAOYSA-N
XLogP6.49
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.98
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate with MolForge

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Related Compounds

5-cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluoro-N-methylsulfonylbenzamide
CID 118110822
Synthesis of 4-((4-(3-Chloro-2-fluoro-5-(trifluoromethyl)phenoxy)piperidin-1-yl)methyl)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120610
Synthesis of 4-((4-(2-chloro-4-fluorophenoxy)pyridin-1-yl)methyl)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide trifluoroacetic acid salt
CID 118120613
5-Cyclopropyl-4-[[4-(2,4-dichlorophenoxy)piperidin-1-yl]methyl]-2-fluorobenzamide
CID 118120718
Synthesis of 4-((4-(4-chloro-3-(trifluoromethyl)phenoxy)piperidin-1-yl)methyl)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120750
Synthesis of 4-((4-(4-chlorophenoxy)pyridin-1-yl)methyl)-5-cyclopropyl-2-fluoro-N-(methylsulfonyl)benzamide, trifluoroacetic acid salt
CID 118120766
4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluoro-N-methylsulfonylbenzamide
CID 126715172
4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-N-[cyclopropyl(dihydroxy)-lambda4-sulfanyl]-2-fluorobenzamide
CID 132274448
US11345702, Table 2.5
CID 156810937
Methyl 3-[4-[(2-chloro-5-fluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoate
CID 57563401
Methyl 3-[4-[(2-chloro-4-fluorophenoxy)methyl]-2-[[1-(3,5-dimethylphenyl)-3-methylbutyl]carbamoyl]phenyl]propanoate
CID 57563454
2-[4-[2-[4-(2-Chloro-4-fluorophenoxy)piperidin-1-yl]ethyl]cyclohexyl]benzamide
CID 68902837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (CID 118110491) is tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is CC(C)(C)OC(=O)c1cc(C2CC2)c(CN2CCC(Oc3ccc(F)cc3Cl)CC2)cc1F.
What is the InChIKey of tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is YTECCFCELVPCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClF2NO3/c1-26(2,3)33-25(31)21-14-20(16-4-5-16)17(12-23(21)29)15-30-10-8-19(9-11-30)32-24-7-6-18(28)13-22(24)27/h6-7,12-14,16,19H,4-5,8-11,15H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 477.98 g/mol, XLogP of 6.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2-chloro-4-fluorophenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118110491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).