1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea

C23H26F3N4O3+ — CID 171090976

IUPAC1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(C)c4c[nH+]oc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N4O3/c1-3-30-10-8-16(9-11-30)32-20-7-5-15(12-18(20)23(24,25)26)28-22(31)29-19-6-4-14(2)17-13-27-33-21(17)19/h4-7,12-13,16H,3,8-11H2,1-2H3,(H2,28,29,31)/p+1
InChIKeyBXTKGSJZMRTBIM-UHFFFAOYSA-O
MW463.48 g/mol
LogP5.08
Rot. Bonds5

About 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea

1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea (PubChem CID 171090976) has the molecular formula C23H26F3N4O3+ and a molecular weight of 463.48 g/mol. Its IUPAC name is 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea.

Molecular Properties

Compound Name1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea
PubChem CID171090976
Molecular FormulaC23H26F3N4O3+
Molecular Weight463.48 g/mol
Exact Mass463.20
IUPAC Name1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(C)c4c[nH+]oc34)cc2C(F)(F)F)CC1
InChIInChI=1S/C23H25F3N4O3/c1-3-30-10-8-16(9-11-30)32-20-7-5-15(12-18(20)23(24,25)26)28-22(31)29-19-6-4-14(2)17-13-27-33-21(17)19/h4-7,12-13,16H,3,8-11H2,1-2H3,(H2,28,29,31)/p+1
InChIKeyBXTKGSJZMRTBIM-UHFFFAOYSA-O
XLogP5.08
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.48
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea?
The IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea (CID 171090976) is 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea.
What is the SMILES notation for 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea?
The canonical SMILES for 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea is CCN1CCC(Oc2ccc(NC(=O)Nc3ccc(C)c4c[nH+]oc34)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea?
The InChIKey is BXTKGSJZMRTBIM-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H25F3N4O3/c1-3-30-10-8-16(9-11-30)32-20-7-5-15(12-18(20)23(24,25)26)28-22(31)29-19-6-4-14(2)17-13-27-33-21(17)19/h4-7,12-13,16H,3,8-11H2,1-2H3,(H2,28,29,31)/p+1.
What are the key properties of 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea?
1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea has a molecular weight of 463.48 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-2-ium-7-yl)urea is sourced from PubChem (CID 171090976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).