N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide

C19H14F5N3O3 — CID 91407250

IUPACN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H14F5N3O3/c20-18(21,22)13-2-1-7-25-16(13)27-8-5-11(6-9-27)17(28)26-12-3-4-14-15(10-12)30-19(23,24)29-14/h1-5,7,10H,6,8-9H2,(H,26,28)
InChIKeyWCUCNVNZCHKPMZ-UHFFFAOYSA-N
MW427.33 g/mol
LogP4.20
Rot. Bonds3

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide (PubChem CID 91407250) has the molecular formula C19H14F5N3O3 and a molecular weight of 427.33 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
PubChem CID91407250
Molecular FormulaC19H14F5N3O3
Molecular Weight427.33 g/mol
Exact Mass427.10
IUPAC NameN-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)C1=CCN(c2ncccc2C(F)(F)F)CC1
InChIInChI=1S/C19H14F5N3O3/c20-18(21,22)13-2-1-7-25-16(13)27-8-5-11(6-9-27)17(28)26-12-3-4-14-15(10-12)30-19(23,24)29-14/h1-5,7,10H,6,8-9H2,(H,26,28)
InChIKeyWCUCNVNZCHKPMZ-UHFFFAOYSA-N
XLogP4.20
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.33
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide (CID 91407250) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide is O=C(Nc1ccc2c(c1)OC(F)(F)O2)C1=CCN(c2ncccc2C(F)(F)F)CC1.
What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide?
The InChIKey is WCUCNVNZCHKPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14F5N3O3/c20-18(21,22)13-2-1-7-25-16(13)27-8-5-11(6-9-27)17(28)26-12-3-4-14-15(10-12)30-19(23,24)29-14/h1-5,7,10H,6,8-9H2,(H,26,28).
What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide?
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide has a molecular weight of 427.33 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-[3-(trifluoromethyl)-2-pyridinyl]-3,6-dihydro-2H-pyridine-4-carboxamide is sourced from PubChem (CID 91407250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).