1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine

C22H27F3N6O — CID 118719631

IUPAC1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine
SMILESCOc1cc(-c2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H27F3N6O/c1-14(2)31-21(29-9-5-6-17(12-29)22(23,24)25)27-20(28-31)16-7-8-18(19(10-16)32-4)30-11-15(3)26-13-30/h7-8,10-11,13-14,17H,5-6,9,12H2,1-4H3
InChIKeyXNKHIBYSODZCIY-UHFFFAOYSA-N
MW448.49 g/mol
LogP4.81
Rot. Bonds5

About 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine

1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine (PubChem CID 118719631) has the molecular formula C22H27F3N6O and a molecular weight of 448.49 g/mol. Its IUPAC name is 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine.

Molecular Properties

Compound Name1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine
PubChem CID118719631
Molecular FormulaC22H27F3N6O
Molecular Weight448.49 g/mol
Exact Mass448.22
IUPAC Name1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine
SMILESCOc1cc(-c2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C22H27F3N6O/c1-14(2)31-21(29-9-5-6-17(12-29)22(23,24)25)27-20(28-31)16-7-8-18(19(10-16)32-4)30-11-15(3)26-13-30/h7-8,10-11,13-14,17H,5-6,9,12H2,1-4H3
InChIKeyXNKHIBYSODZCIY-UHFFFAOYSA-N
XLogP4.81
TPSA61.00 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine?
The IUPAC name of 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine (CID 118719631) is 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine.
What is the SMILES notation for 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine?
The canonical SMILES for 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine is COc1cc(-c2nc(N3CCCC(C(F)(F)F)C3)n(C(C)C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine?
The InChIKey is XNKHIBYSODZCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N6O/c1-14(2)31-21(29-9-5-6-17(12-29)22(23,24)25)27-20(28-31)16-7-8-18(19(10-16)32-4)30-11-15(3)26-13-30/h7-8,10-11,13-14,17H,5-6,9,12H2,1-4H3.
What are the key properties of 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine?
1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine has a molecular weight of 448.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-2-propan-2-yl-1,2,4-triazol-3-yl]-3-(trifluoromethyl)piperidine is sourced from PubChem (CID 118719631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).