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

C19H18F3N3O2 — CID 136752942

IUPAC7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESCN1CCN(Cc2c(O)ccc3c(-c4cc(F)c(F)c(F)c4)noc23)CC1
InChIInChI=1S/C19H18F3N3O2/c1-24-4-6-25(7-5-24)10-13-16(26)3-2-12-18(23-27-19(12)13)11-8-14(20)17(22)15(21)9-11/h2-3,8-9,26H,4-7,10H2,1H3
InChIKeyVIDLXNGHUSUNID-UHFFFAOYSA-N
MW377.37 g/mol
LogP3.37
Rot. Bonds3

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

7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (PubChem CID 136752942) has the molecular formula C19H18F3N3O2 and a molecular weight of 377.37 g/mol. Its IUPAC name is 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.

Molecular Properties

Compound Name7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
PubChem CID136752942
Molecular FormulaC19H18F3N3O2
Molecular Weight377.37 g/mol
Exact Mass377.14
IUPAC Name7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol
SMILESCN1CCN(Cc2c(O)ccc3c(-c4cc(F)c(F)c(F)c4)noc23)CC1
InChIInChI=1S/C19H18F3N3O2/c1-24-4-6-25(7-5-24)10-13-16(26)3-2-12-18(23-27-19(12)13)11-8-14(20)17(22)15(21)9-11/h2-3,8-9,26H,4-7,10H2,1H3
InChIKeyVIDLXNGHUSUNID-UHFFFAOYSA-N
XLogP3.37
TPSA52.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The IUPAC name of 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol (CID 136752942) is 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol.
What is the SMILES notation for 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The canonical SMILES for 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is CN1CCN(Cc2c(O)ccc3c(-c4cc(F)c(F)c(F)c4)noc23)CC1.
What is the InChIKey of 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
The InChIKey is VIDLXNGHUSUNID-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2/c1-24-4-6-25(7-5-24)10-13-16(26)3-2-12-18(23-27-19(12)13)11-8-14(20)17(22)15(21)9-11/h2-3,8-9,26H,4-7,10H2,1H3.
What are the key properties of 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol?
7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol has a molecular weight of 377.37 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-methylpiperazin-1-yl)methyl]-3-(3,4,5-trifluorophenyl)-1,2-benzoxazol-6-ol is sourced from PubChem (CID 136752942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).