2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine

C26H28F2N6 — CID 170665192

IUPAC2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine
SMILESNCCn1c(-c2ccc(C3=CCNCC3)cc2F)nnc1-c1ccc(C2=CCNCC2)cc1F
InChIInChI=1S/C26H28F2N6/c27-23-15-19(17-5-10-30-11-6-17)1-3-21(23)25-32-33-26(34(25)14-9-29)22-4-2-20(16-24(22)28)18-7-12-31-13-8-18/h1-5,7,15-16,30-31H,6,8-14,29H2
InChIKeyCXUCRUCRRSKYRM-UHFFFAOYSA-N
MW462.55 g/mol
LogP3.60
Rot. Bonds6

About 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine

2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine (PubChem CID 170665192) has the molecular formula C26H28F2N6 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine
PubChem CID170665192
Molecular FormulaC26H28F2N6
Molecular Weight462.55 g/mol
Exact Mass462.23
IUPAC Name2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine
SMILESNCCn1c(-c2ccc(C3=CCNCC3)cc2F)nnc1-c1ccc(C2=CCNCC2)cc1F
InChIInChI=1S/C26H28F2N6/c27-23-15-19(17-5-10-30-11-6-17)1-3-21(23)25-32-33-26(34(25)14-9-29)22-4-2-20(16-24(22)28)18-7-12-31-13-8-18/h1-5,7,15-16,30-31H,6,8-14,29H2
InChIKeyCXUCRUCRRSKYRM-UHFFFAOYSA-N
XLogP3.60
TPSA80.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine (CID 170665192) is 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine is NCCn1c(-c2ccc(C3=CCNCC3)cc2F)nnc1-c1ccc(C2=CCNCC2)cc1F.
What is the InChIKey of 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is CXUCRUCRRSKYRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N6/c27-23-15-19(17-5-10-30-11-6-17)1-3-21(23)25-32-33-26(34(25)14-9-29)22-4-2-20(16-24(22)28)18-7-12-31-13-8-18/h1-5,7,15-16,30-31H,6,8-14,29H2.
What are the key properties of 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine?
2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 462.55 g/mol, XLogP of 3.60, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis[2-fluoro-4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 170665192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).