ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

C23H24F2N2O5 — CID 45170732

IUPACethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H24F2N2O5/c1-2-30-21(28)23(12-15-4-5-16(24)10-18(15)25)8-3-9-27(13-23)22(29)26-17-6-7-19-20(11-17)32-14-31-19/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,26,29)
InChIKeyROPDKZPTJZZPJN-UHFFFAOYSA-N
MW446.45 g/mol
LogP4.11
Rot. Bonds5

About ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate

ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (PubChem CID 45170732) has the molecular formula C23H24F2N2O5 and a molecular weight of 446.45 g/mol. Its IUPAC name is ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
PubChem CID45170732
Molecular FormulaC23H24F2N2O5
Molecular Weight446.45 g/mol
Exact Mass446.17
IUPAC Nameethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1
InChIInChI=1S/C23H24F2N2O5/c1-2-30-21(28)23(12-15-4-5-16(24)10-18(15)25)8-3-9-27(13-23)22(29)26-17-6-7-19-20(11-17)32-14-31-19/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,26,29)
InChIKeyROPDKZPTJZZPJN-UHFFFAOYSA-N
XLogP4.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-1,3-benzodioxol-5-yl-N'-(1-benzyl-4-piperidinyl)urea
CID 2211100
1-(1,3-Benzodioxol-5-yl)-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
CID 14883413
3-(1,3-Benzodioxol-5-yl)-1-benzyl-1-(1-pentan-2-ylpiperidin-4-yl)urea
CID 126711366
N-(1,3-benzodioxol-5-yl)-4-[3-(trifluoromethyl)phenyl]tetrahydro-1(2H)-pyrazinecarboxamide
CID 1295821
N-1,3-benzodioxol-5-yl-4-(3-phenyl-2-propen-1-yl)-1-piperazinecarboxamide
CID 2212364
1-(1,3-benzodioxol-5-yl)-2-(4-methoxyphenyl)-6-oxo-N-(tetrahydrofuran-2-ylmethyl)piperidine-3-carboxamide
CID 3236264
1-(1,3-benzodioxol-5-yl)-N-(sec-butyl)-2-(4-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 5308385
1-{6-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-benzo[1,3]dioxol-5-yl}-3-(3-methoxy-phenyl)-urea
CID 10917990
N-1,3-benzodioxol-5-yl-4-(hydroxymethyl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-1-carboxamide
CID 16187790
methyl 6-amino-1-(1,3-benzodioxol-5-yl)-5-cyano-4-(3-fluorophenyl)-4H-pyridine-3-carboxylate
CID 53382812
N-(1,3-benzodioxol-5-yl)-3,4-dihydro-2H-quinoline-1-carboxamide
CID 6469418
{4-[(1,3-Benzodioxol-5-ylcarbamoyl)amino]phenyl}acetic acid
CID 24818581

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate (CID 45170732) is ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is CCOC(=O)C1(Cc2ccc(F)cc2F)CCCN(C(=O)Nc2ccc3c(c2)OCO3)C1.
What is the InChIKey of ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
The InChIKey is ROPDKZPTJZZPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N2O5/c1-2-30-21(28)23(12-15-4-5-16(24)10-18(15)25)8-3-9-27(13-23)22(29)26-17-6-7-19-20(11-17)32-14-31-19/h4-7,10-11H,2-3,8-9,12-14H2,1H3,(H,26,29).
What are the key properties of ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate?
ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate has a molecular weight of 446.45 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(1,3-benzodioxol-5-ylcarbamoyl)-3-[(2,4-difluorophenyl)methyl]piperidine-3-carboxylate is sourced from PubChem (CID 45170732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).