1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea

C23H30F4N4O4 — CID 167181102

IUPAC1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea
SMILESCOC1=NCCC(NC(=O)NC2CCC(C)NC2Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)C1
InChIInChI=1S/C23H30F4N4O4/c1-13-3-5-17(31-21(32)30-15-7-9-28-19(12-15)33-2)20(29-13)35-18-6-4-14(24)11-16(18)22(8-10-34-22)23(25,26)27/h4,6,11,13,15,17,20,29H,3,5,7-10,12H2,1-2H3,(H2,30,31,32)
InChIKeyMOWOTRKQXFDWPX-UHFFFAOYSA-N
MW502.51 g/mol
LogP3.36
Rot. Bonds5

About 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea

1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea (PubChem CID 167181102) has the molecular formula C23H30F4N4O4 and a molecular weight of 502.51 g/mol. Its IUPAC name is 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea
PubChem CID167181102
Molecular FormulaC23H30F4N4O4
Molecular Weight502.51 g/mol
Exact Mass502.22
IUPAC Name1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea
SMILESCOC1=NCCC(NC(=O)NC2CCC(C)NC2Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)C1
InChIInChI=1S/C23H30F4N4O4/c1-13-3-5-17(31-21(32)30-15-7-9-28-19(12-15)33-2)20(29-13)35-18-6-4-14(24)11-16(18)22(8-10-34-22)23(25,26)27/h4,6,11,13,15,17,20,29H,3,5,7-10,12H2,1-2H3,(H2,30,31,32)
InChIKeyMOWOTRKQXFDWPX-UHFFFAOYSA-N
XLogP3.36
TPSA93.21 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.51
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-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-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea?
The IUPAC name of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea (CID 167181102) is 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea.
What is the SMILES notation for 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea?
The canonical SMILES for 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea is COC1=NCCC(NC(=O)NC2CCC(C)NC2Oc2ccc(F)cc2C2(C(F)(F)F)CCO2)C1.
What is the InChIKey of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea?
The InChIKey is MOWOTRKQXFDWPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F4N4O4/c1-13-3-5-17(31-21(32)30-15-7-9-28-19(12-15)33-2)20(29-13)35-18-6-4-14(24)11-16(18)22(8-10-34-22)23(25,26)27/h4,6,11,13,15,17,20,29H,3,5,7-10,12H2,1-2H3,(H2,30,31,32).
What are the key properties of 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea?
1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea has a molecular weight of 502.51 g/mol, XLogP of 3.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-fluoro-2-[2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-methylpiperidin-3-yl]-3-(6-methoxy-2,3,4,5-tetrahydropyridin-4-yl)urea is sourced from PubChem (CID 167181102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).