5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole

C26H23F4N3O — CID 44562564

IUPAC5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole
SMILESFc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)no2)cc1
InChIInChI=1S/C26H23F4N3O/c27-22-5-1-20(2-6-22)25-15-24(31-34-25)19-10-12-32(13-11-19)16-18-9-14-33(17-18)23-7-3-21(4-8-23)26(28,29)30/h1-9,14-15,17,19H,10-13,16H2
InChIKeyUHPJOZZZYBPFAX-UHFFFAOYSA-N
MW469.48 g/mol
LogP6.67
Rot. Bonds5

About 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole

5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole (PubChem CID 44562564) has the molecular formula C26H23F4N3O and a molecular weight of 469.48 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole
PubChem CID44562564
Molecular FormulaC26H23F4N3O
Molecular Weight469.48 g/mol
Exact Mass469.18
IUPAC Name5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole
SMILESFc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)no2)cc1
InChIInChI=1S/C26H23F4N3O/c27-22-5-1-20(2-6-22)25-15-24(31-34-25)19-10-12-32(13-11-19)16-18-9-14-33(17-18)23-7-3-21(4-8-23)26(28,29)30/h1-9,14-15,17,19H,10-13,16H2
InChIKeyUHPJOZZZYBPFAX-UHFFFAOYSA-N
XLogP6.67
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole?
The IUPAC name of 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole (CID 44562564) is 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole?
The canonical SMILES for 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole is Fc1ccc(-c2cc(C3CCN(Cc4ccn(-c5ccc(C(F)(F)F)cc5)c4)CC3)no2)cc1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole?
The InChIKey is UHPJOZZZYBPFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O/c27-22-5-1-20(2-6-22)25-15-24(31-34-25)19-10-12-32(13-11-19)16-18-9-14-33(17-18)23-7-3-21(4-8-23)26(28,29)30/h1-9,14-15,17,19H,10-13,16H2.
What are the key properties of 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole?
5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole has a molecular weight of 469.48 g/mol, XLogP of 6.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[1-[[1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl]piperidin-4-yl]-1,2-oxazole is sourced from PubChem (CID 44562564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).