tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate

C30H35FN4O6 — CID 135184953

IUPACtert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(C(=O)NCCc3cn[nH]c3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C30H35FN4O6/c1-30(2,3)41-29(37)35-11-9-23(21(16-35)17-38-22-5-7-26-27(13-22)40-18-39-26)20-4-6-25(31)24(12-20)28(36)32-10-8-19-14-33-34-15-19/h4-7,12-15,21,23H,8-11,16-18H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyNJXYLBBMJLIERR-UHFFFAOYSA-N
MW566.63 g/mol
LogP4.67
Rot. Bonds8

About tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate (PubChem CID 135184953) has the molecular formula C30H35FN4O6 and a molecular weight of 566.63 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
PubChem CID135184953
Molecular FormulaC30H35FN4O6
Molecular Weight566.63 g/mol
Exact Mass566.25
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(F)c(C(=O)NCCc3cn[nH]c3)c2)C(COc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C30H35FN4O6/c1-30(2,3)41-29(37)35-11-9-23(21(16-35)17-38-22-5-7-26-27(13-22)40-18-39-26)20-4-6-25(31)24(12-20)28(36)32-10-8-19-14-33-34-15-19/h4-7,12-15,21,23H,8-11,16-18H2,1-3H3,(H,32,36)(H,33,34)
InChIKeyNJXYLBBMJLIERR-UHFFFAOYSA-N
XLogP4.67
TPSA115.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.63
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate (CID 135184953) is tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(F)c(C(=O)NCCc3cn[nH]c3)c2)C(COc2ccc3c(c2)OCO3)C1.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?
The InChIKey is NJXYLBBMJLIERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O6/c1-30(2,3)41-29(37)35-11-9-23(21(16-35)17-38-22-5-7-26-27(13-22)40-18-39-26)20-4-6-25(31)24(12-20)28(36)32-10-8-19-14-33-34-15-19/h4-7,12-15,21,23H,8-11,16-18H2,1-3H3,(H,32,36)(H,33,34).
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate has a molecular weight of 566.63 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-fluoro-3-[2-(1H-pyrazol-4-yl)ethylcarbamoyl]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 135184953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).