tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

C27H32ClF2NO3 — CID 118359719

IUPACtert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCc1cc(Cl)c(F)c(OC2CCN(Cc3cc(F)c(C(=O)OC(C)(C)C)cc3C3CC3)CC2)c1
InChIInChI=1S/C27H32ClF2NO3/c1-16-11-22(28)25(30)24(12-16)33-19-7-9-31(10-8-19)15-18-13-23(29)21(14-20(18)17-5-6-17)26(32)34-27(2,3)4/h11-14,17,19H,5-10,15H2,1-4H3
InChIKeyHFIWIXHZSNTNOJ-UHFFFAOYSA-N
MW492.01 g/mol
LogP6.80
Rot. Bonds6

About tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate

tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (PubChem CID 118359719) has the molecular formula C27H32ClF2NO3 and a molecular weight of 492.01 g/mol. Its IUPAC name is tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
PubChem CID118359719
Molecular FormulaC27H32ClF2NO3
Molecular Weight492.01 g/mol
Exact Mass491.20
IUPAC Nametert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate
SMILESCc1cc(Cl)c(F)c(OC2CCN(Cc3cc(F)c(C(=O)OC(C)(C)C)cc3C3CC3)CC2)c1
InChIInChI=1S/C27H32ClF2NO3/c1-16-11-22(28)25(30)24(12-16)33-19-7-9-31(10-8-19)15-18-13-23(29)21(14-20(18)17-5-6-17)26(32)34-27(2,3)4/h11-14,17,19H,5-10,15H2,1-4H3
InChIKeyHFIWIXHZSNTNOJ-UHFFFAOYSA-N
XLogP6.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.01
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The IUPAC name of tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate (CID 118359719) is tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate.
What is the SMILES notation for tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The canonical SMILES for tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is Cc1cc(Cl)c(F)c(OC2CCN(Cc3cc(F)c(C(=O)OC(C)(C)C)cc3C3CC3)CC2)c1.
What is the InChIKey of tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
The InChIKey is HFIWIXHZSNTNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF2NO3/c1-16-11-22(28)25(30)24(12-16)33-19-7-9-31(10-8-19)15-18-13-23(29)21(14-20(18)17-5-6-17)26(32)34-27(2,3)4/h11-14,17,19H,5-10,15H2,1-4H3.
What are the key properties of tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate?
tert-butyl 4-[[4-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate has a molecular weight of 492.01 g/mol, XLogP of 6.80, 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-(3-chloro-2-fluoro-5-methylphenoxy)piperidin-1-yl]methyl]-5-cyclopropyl-2-fluorobenzoate is sourced from PubChem (CID 118359719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).