1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C21H21BrF3N5O2 — CID 171091111

IUPAC1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H21BrF3N5O2/c1-29-6-8-30(9-7-29)12-13-2-3-14(10-16(13)21(23,24)25)27-20(31)28-18-5-4-17(22)15-11-26-32-19(15)18/h2-5,10-11H,6-9,12H2,1H3,(H2,27,28,31)
InChIKeyYJNZQQMXMASYQK-UHFFFAOYSA-N
MW512.33 g/mol
LogP5.00
Rot. Bonds4

About 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 171091111) has the molecular formula C21H21BrF3N5O2 and a molecular weight of 512.33 g/mol. Its IUPAC name is 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID171091111
Molecular FormulaC21H21BrF3N5O2
Molecular Weight512.33 g/mol
Exact Mass511.08
IUPAC Name1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C21H21BrF3N5O2/c1-29-6-8-30(9-7-29)12-13-2-3-14(10-16(13)21(23,24)25)27-20(31)28-18-5-4-17(22)15-11-26-32-19(15)18/h2-5,10-11H,6-9,12H2,1H3,(H2,27,28,31)
InChIKeyYJNZQQMXMASYQK-UHFFFAOYSA-N
XLogP5.00
TPSA73.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.33
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 171091111) is 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CN1CCN(Cc2ccc(NC(=O)Nc3ccc(Br)c4cnoc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YJNZQQMXMASYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrF3N5O2/c1-29-6-8-30(9-7-29)12-13-2-3-14(10-16(13)21(23,24)25)27-20(31)28-18-5-4-17(22)15-11-26-32-19(15)18/h2-5,10-11H,6-9,12H2,1H3,(H2,27,28,31).
What are the key properties of 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 512.33 g/mol, XLogP of 5.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-1,2-benzoxazol-7-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 171091111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).