1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

C21H23F3N4O3 — CID 55744535

IUPAC1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
SMILESCC(NC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23F3N4O3/c1-13(14-2-4-17-18(10-14)31-12-30-17)26-20(29)27-16-6-8-28(9-7-16)19-5-3-15(11-25-19)21(22,23)24/h2-5,10-11,13,16H,6-9,12H2,1H3,(H2,26,27,29)
InChIKeyRHUXNOLAQALQCE-UHFFFAOYSA-N
MW436.43 g/mol
LogP3.86
Rot. Bonds4

About 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (PubChem CID 55744535) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
PubChem CID55744535
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC Name1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
SMILESCC(NC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H23F3N4O3/c1-13(14-2-4-17-18(10-14)31-12-30-17)26-20(29)27-16-6-8-28(9-7-16)19-5-3-15(11-25-19)21(22,23)24/h2-5,10-11,13,16H,6-9,12H2,1H3,(H2,26,27,29)
InChIKeyRHUXNOLAQALQCE-UHFFFAOYSA-N
XLogP3.86
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea with MolForge

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Related Compounds

1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclopropylurea
CID 47139460
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-cyclohexylurea
CID 6466690
N-[(1S)-1-[3-(trifluoromethyl)phenyl]ethyl]-1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carboxamide
CID 26313473
1-propan-2-yl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-3-yl]urea
CID 95714073
1-benzhydryl-3-[(3R)-1-[5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]urea
CID 99874849
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea
CID 55738527
tert-butyl N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamate
CID 86625881
3-[[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]carbamoyl]benzoic acid
CID 120549268
1-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 27519093
1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylcyclohexyl)urea
CID 75833131
4,5-dimethyl-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]thiophene-2-carboxamide
CID 46485755
2-bromo-5-fluoro-N-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]benzamide
CID 46466116

Frequently Asked Questions

What is the IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The IUPAC name of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea (CID 55744535) is 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is CC(NC(=O)NC1CCN(c2ccc(C(F)(F)F)cn2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
The InChIKey is RHUXNOLAQALQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c1-13(14-2-4-17-18(10-14)31-12-30-17)26-20(29)27-16-6-8-28(9-7-16)19-5-3-15(11-25-19)21(22,23)24/h2-5,10-11,13,16H,6-9,12H2,1H3,(H2,26,27,29).
What are the key properties of 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea?
1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea has a molecular weight of 436.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1,3-benzodioxol-5-yl)ethyl]-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]urea is sourced from PubChem (CID 55744535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).