N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

C18H17F3N4O3 — CID 91631403

IUPACN-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)15-8-16(23-9-22-15)25-5-3-12(4-6-25)24-17(26)11-1-2-13-14(7-11)28-10-27-13/h1-2,7-9,12H,3-6,10H2,(H,24,26)
InChIKeyIYRCDCJMEYUBON-UHFFFAOYSA-N
MW394.35 g/mol
LogP2.62
Rot. Bonds3

About N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide

N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (PubChem CID 91631403) has the molecular formula C18H17F3N4O3 and a molecular weight of 394.35 g/mol. Its IUPAC name is N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
PubChem CID91631403
Molecular FormulaC18H17F3N4O3
Molecular Weight394.35 g/mol
Exact Mass394.13
IUPAC NameN-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NC1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H17F3N4O3/c19-18(20,21)15-8-16(23-9-22-15)25-5-3-12(4-6-25)24-17(26)11-1-2-13-14(7-11)28-10-27-13/h1-2,7-9,12H,3-6,10H2,(H,24,26)
InChIKeyIYRCDCJMEYUBON-UHFFFAOYSA-N
XLogP2.62
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide (CID 91631403) is N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is O=C(NC1CCN(c2cc(C(F)(F)F)ncn2)CC1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is IYRCDCJMEYUBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3/c19-18(20,21)15-8-16(23-9-22-15)25-5-3-12(4-6-25)24-17(26)11-1-2-13-14(7-11)28-10-27-13/h1-2,7-9,12H,3-6,10H2,(H,24,26).
What are the key properties of N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide?
N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 394.35 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 91631403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).