4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one

C20H25F3N4O — CID 45234477

IUPAC4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C20H25F3N4O/c21-20(22,23)18-7-2-1-6-17(18)10-9-16-5-3-11-26(13-16)19(28)8-4-12-27-15-24-14-25-27/h1-2,6-7,14-16H,3-5,8-13H2
InChIKeyPWCMUHGWRYJEIB-UHFFFAOYSA-N
MW394.44 g/mol
LogP3.95
Rot. Bonds7

About 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one

4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one (PubChem CID 45234477) has the molecular formula C20H25F3N4O and a molecular weight of 394.44 g/mol. Its IUPAC name is 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one
PubChem CID45234477
Molecular FormulaC20H25F3N4O
Molecular Weight394.44 g/mol
Exact Mass394.20
IUPAC Name4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(CCc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C20H25F3N4O/c21-20(22,23)18-7-2-1-6-17(18)10-9-16-5-3-11-26(13-16)19(28)8-4-12-27-15-24-14-25-27/h1-2,6-7,14-16H,3-5,8-13H2
InChIKeyPWCMUHGWRYJEIB-UHFFFAOYSA-N
XLogP3.95
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one (CID 45234477) is 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one is O=C(CCCn1cncn1)N1CCCC(CCc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one?
The InChIKey is PWCMUHGWRYJEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O/c21-20(22,23)18-7-2-1-6-17(18)10-9-16-5-3-11-26(13-16)19(28)8-4-12-27-15-24-14-25-27/h1-2,6-7,14-16H,3-5,8-13H2.
What are the key properties of 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one?
4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one has a molecular weight of 394.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-triazol-1-yl)-1-[3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 45234477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).