5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole

C22H20F3N3O — CID 45279834

IUPAC5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCC(C(F)(F)F)CC5)nc4c3)ccc21
InChIInChI=1S/C22H20F3N3O/c1-27-9-6-16-12-14(2-4-19(16)27)15-3-5-20-18(13-15)26-21(29-20)28-10-7-17(8-11-28)22(23,24)25/h2-6,9,12-13,17H,7-8,10-11H2,1H3
InChIKeyDGRWWDAXQQKTME-UHFFFAOYSA-N
MW399.42 g/mol
LogP5.77
Rot. Bonds2

About 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole

5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole (PubChem CID 45279834) has the molecular formula C22H20F3N3O and a molecular weight of 399.42 g/mol. Its IUPAC name is 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole
PubChem CID45279834
Molecular FormulaC22H20F3N3O
Molecular Weight399.42 g/mol
Exact Mass399.16
IUPAC Name5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole
SMILESCn1ccc2cc(-c3ccc4oc(N5CCC(C(F)(F)F)CC5)nc4c3)ccc21
InChIInChI=1S/C22H20F3N3O/c1-27-9-6-16-12-14(2-4-19(16)27)15-3-5-20-18(13-15)26-21(29-20)28-10-7-17(8-11-28)22(23,24)25/h2-6,9,12-13,17H,7-8,10-11H2,1H3
InChIKeyDGRWWDAXQQKTME-UHFFFAOYSA-N
XLogP5.77
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.42
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
The IUPAC name of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole (CID 45279834) is 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole is Cn1ccc2cc(-c3ccc4oc(N5CCC(C(F)(F)F)CC5)nc4c3)ccc21.
What is the InChIKey of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
The InChIKey is DGRWWDAXQQKTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3N3O/c1-27-9-6-16-12-14(2-4-19(16)27)15-3-5-20-18(13-15)26-21(29-20)28-10-7-17(8-11-28)22(23,24)25/h2-6,9,12-13,17H,7-8,10-11H2,1H3.
What are the key properties of 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole?
5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole has a molecular weight of 399.42 g/mol, XLogP of 5.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylindol-5-yl)-2-[4-(trifluoromethyl)piperidin-1-yl]-1,3-benzoxazole is sourced from PubChem (CID 45279834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).