N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

C18H16F3N3O3 — CID 71797050

IUPACN-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)15-8-12(10-1-2-10)23-16(24-15)5-6-22-17(25)11-3-4-13-14(7-11)27-9-26-13/h3-4,7-8,10H,1-2,5-6,9H2,(H,22,25)
InChIKeyHYCQJISTSQJNGS-UHFFFAOYSA-N
MW379.34 g/mol
LogP3.07
Rot. Bonds5

About N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide

N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (PubChem CID 71797050) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
PubChem CID71797050
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC NameN-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
SMILESO=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16F3N3O3/c19-18(20,21)15-8-12(10-1-2-10)23-16(24-15)5-6-22-17(25)11-3-4-13-14(7-11)27-9-26-13/h3-4,7-8,10H,1-2,5-6,9H2,(H,22,25)
InChIKeyHYCQJISTSQJNGS-UHFFFAOYSA-N
XLogP3.07
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide (CID 71797050) is N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is O=C(NCCc1nc(C2CC2)cc(C(F)(F)F)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
The InChIKey is HYCQJISTSQJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c19-18(20,21)15-8-12(10-1-2-10)23-16(24-15)5-6-22-17(25)11-3-4-13-14(7-11)27-9-26-13/h3-4,7-8,10H,1-2,5-6,9H2,(H,22,25).
What are the key properties of N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide?
N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-cyclopropyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 71797050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).