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

C23H25F3N4O3 — CID 171090977

IUPAC1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(C)c4cnoc34)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)
InChIKeyBXTKGSJZMRTBIM-UHFFFAOYSA-N
MW462.47 g/mol
LogP5.66
Rot. Bonds5

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

1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea (PubChem CID 171090977) has the molecular formula C23H25F3N4O3 and a molecular weight of 462.47 g/mol. Its IUPAC name is 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea.

Molecular Properties

Compound Name1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea
PubChem CID171090977
Molecular FormulaC23H25F3N4O3
Molecular Weight462.47 g/mol
Exact Mass462.19
IUPAC Name1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea
SMILESCCN1CCC(Oc2ccc(NC(=O)Nc3ccc(C)c4cnoc34)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)
InChIKeyBXTKGSJZMRTBIM-UHFFFAOYSA-N
XLogP5.66
TPSA79.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-7-yl)urea?
The IUPAC name of 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea (CID 171090977) is 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-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-7-yl)urea?
The canonical SMILES for 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea is CCN1CCC(Oc2ccc(NC(=O)Nc3ccc(C)c4cnoc34)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-7-yl)urea?
The InChIKey is BXTKGSJZMRTBIM-UHFFFAOYSA-N. 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).
What are the key properties of 1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea?
1-[4-(1-ethylpiperidin-4-yl)oxy-3-(trifluoromethyl)phenyl]-3-(4-methyl-1,2-benzoxazol-7-yl)urea has a molecular weight of 462.47 g/mol, XLogP of 5.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-7-yl)urea is sourced from PubChem (CID 171090977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).