7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol

C21H21F3N2O2 — CID 136752991

IUPAC7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESCC1CC(C)CN(Cc2c(O)ccc3c(-c4cc(F)c(F)c(F)c4)noc23)C1
InChIInChI=1S/C21H21F3N2O2/c1-11-5-12(2)9-26(8-11)10-15-18(27)4-3-14-20(25-28-21(14)15)13-6-16(22)19(24)17(23)7-13/h3-4,6-7,11-12,27H,5,8-10H2,1-2H3
InChIKeySVHMJAXSTJWTLK-UHFFFAOYSA-N
MW390.41 g/mol
LogP5.10
Rot. Bonds3

About 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol

7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (PubChem CID 136752991) has the molecular formula C21H21F3N2O2 and a molecular weight of 390.41 g/mol. Its IUPAC name is 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
PubChem CID136752991
Molecular FormulaC21H21F3N2O2
Molecular Weight390.41 g/mol
Exact Mass390.16
IUPAC Name7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESCC1CC(C)CN(Cc2c(O)ccc3c(-c4cc(F)c(F)c(F)c4)noc23)C1
InChIInChI=1S/C21H21F3N2O2/c1-11-5-12(2)9-26(8-11)10-15-18(27)4-3-14-20(25-28-21(14)15)13-6-16(22)19(24)17(23)7-13/h3-4,6-7,11-12,27H,5,8-10H2,1-2H3
InChIKeySVHMJAXSTJWTLK-UHFFFAOYSA-N
XLogP5.10
TPSA49.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.41
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The IUPAC name of 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (CID 136752991) is 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.
What is the SMILES notation for 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The canonical SMILES for 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is CC1CC(C)CN(Cc2c(O)ccc3c(-c4cc(F)c(F)c(F)c4)noc23)C1.
What is the InChIKey of 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The InChIKey is SVHMJAXSTJWTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O2/c1-11-5-12(2)9-26(8-11)10-15-18(27)4-3-14-20(25-28-21(14)15)13-6-16(22)19(24)17(23)7-13/h3-4,6-7,11-12,27H,5,8-10H2,1-2H3.
What are the key properties of 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol has a molecular weight of 390.41 g/mol, XLogP of 5.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3,5-dimethylpiperidin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136752991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).