3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one

C18H16F8N4O — CID 123255111

IUPAC3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one
SMILESO=C(CCn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H16F8N4O/c19-16(20)3-1-4-29(9-16)14(31)2-5-30-10-27-15(28-30)11-6-12(17(21,22)23)8-13(7-11)18(24,25)26/h6-8,10H,1-5,9H2
InChIKeyFICKZTGNWYYRAU-UHFFFAOYSA-N
MW456.34 g/mol
LogP4.63
Rot. Bonds4

About 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one

3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one (PubChem CID 123255111) has the molecular formula C18H16F8N4O and a molecular weight of 456.34 g/mol. Its IUPAC name is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one
PubChem CID123255111
Molecular FormulaC18H16F8N4O
Molecular Weight456.34 g/mol
Exact Mass456.12
IUPAC Name3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one
SMILESO=C(CCn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCC(F)(F)C1
InChIInChI=1S/C18H16F8N4O/c19-16(20)3-1-4-29(9-16)14(31)2-5-30-10-27-15(28-30)11-6-12(17(21,22)23)8-13(7-11)18(24,25)26/h6-8,10H,1-5,9H2
InChIKeyFICKZTGNWYYRAU-UHFFFAOYSA-N
XLogP4.63
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one?
The IUPAC name of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one (CID 123255111) is 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one?
The canonical SMILES for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one is O=C(CCn1cnc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1)N1CCCC(F)(F)C1.
What is the InChIKey of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one?
The InChIKey is FICKZTGNWYYRAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F8N4O/c19-16(20)3-1-4-29(9-16)14(31)2-5-30-10-27-15(28-30)11-6-12(17(21,22)23)8-13(7-11)18(24,25)26/h6-8,10H,1-5,9H2.
What are the key properties of 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one?
3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one has a molecular weight of 456.34 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,5-bis(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]-1-(3,3-difluoropiperidin-1-yl)propan-1-one is sourced from PubChem (CID 123255111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).