N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

C19H19F3N4O3 — CID 2810918

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)16-3-6-23-18(25-16)26-7-4-13(5-8-26)17(27)24-10-12-1-2-14-15(9-12)29-11-28-14/h1-3,6,9,13H,4-5,7-8,10-11H2,(H,24,27)
InChIKeySWOMVTCKGRDURK-UHFFFAOYSA-N
MW408.38 g/mol
LogP2.76
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (PubChem CID 2810918) has the molecular formula C19H19F3N4O3 and a molecular weight of 408.38 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
PubChem CID2810918
Molecular FormulaC19H19F3N4O3
Molecular Weight408.38 g/mol
Exact Mass408.14
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nccc(C(F)(F)F)n2)CC1
InChIInChI=1S/C19H19F3N4O3/c20-19(21,22)16-3-6-23-18(25-16)26-7-4-13(5-8-26)17(27)24-10-12-1-2-14-15(9-12)29-11-28-14/h1-3,6,9,13H,4-5,7-8,10-11H2,(H,24,27)
InChIKeySWOMVTCKGRDURK-UHFFFAOYSA-N
XLogP2.76
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide (CID 2810918) is N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is O=C(NCc1ccc2c(c1)OCO2)C1CCN(c2nccc(C(F)(F)F)n2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
The InChIKey is SWOMVTCKGRDURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O3/c20-19(21,22)16-3-6-23-18(25-16)26-7-4-13(5-8-26)17(27)24-10-12-1-2-14-15(9-12)29-11-28-14/h1-3,6,9,13H,4-5,7-8,10-11H2,(H,24,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide has a molecular weight of 408.38 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 2810918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).