2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C16H19F3N6 — CID 163351809

IUPAC2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1cccnc1N1CC2CN(CCn3nccn3)CC2C1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)14-2-1-3-20-15(14)24-10-12-8-23(9-13(12)11-24)6-7-25-21-4-5-22-25/h1-5,12-13H,6-11H2
InChIKeyBOVJPCSPFIIVIU-UHFFFAOYSA-N
MW352.36 g/mol
LogP1.76
Rot. Bonds4

About 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 163351809) has the molecular formula C16H19F3N6 and a molecular weight of 352.36 g/mol. Its IUPAC name is 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID163351809
Molecular FormulaC16H19F3N6
Molecular Weight352.36 g/mol
Exact Mass352.16
IUPAC Name2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESFC(F)(F)c1cccnc1N1CC2CN(CCn3nccn3)CC2C1
InChIInChI=1S/C16H19F3N6/c17-16(18,19)14-2-1-3-20-15(14)24-10-12-8-23(9-13(12)11-24)6-7-25-21-4-5-22-25/h1-5,12-13H,6-11H2
InChIKeyBOVJPCSPFIIVIU-UHFFFAOYSA-N
XLogP1.76
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 163351809) is 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is FC(F)(F)c1cccnc1N1CC2CN(CCn3nccn3)CC2C1.
What is the InChIKey of 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is BOVJPCSPFIIVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6/c17-16(18,19)14-2-1-3-20-15(14)24-10-12-8-23(9-13(12)11-24)6-7-25-21-4-5-22-25/h1-5,12-13H,6-11H2.
What are the key properties of 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 352.36 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(triazol-2-yl)ethyl]-5-[3-(trifluoromethyl)-2-pyridinyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 163351809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).