1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea

C21H26FN3O3 — CID 46935341

IUPAC1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(F)c(O)c2)C(=O)NCc2ccc(O)cc2)CC1
InChIInChI=1S/C21H26FN3O3/c1-24-10-8-17(9-11-24)25(14-16-4-7-19(22)20(27)12-16)21(28)23-13-15-2-5-18(26)6-3-15/h2-7,12,17,26-27H,8-11,13-14H2,1H3,(H,23,28)
InChIKeyULYFSHKPQDDTFF-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.04
Rot. Bonds5

About 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea

1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 46935341) has the molecular formula C21H26FN3O3 and a molecular weight of 387.46 g/mol. Its IUPAC name is 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID46935341
Molecular FormulaC21H26FN3O3
Molecular Weight387.46 g/mol
Exact Mass387.20
IUPAC Name1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCN1CCC(N(Cc2ccc(F)c(O)c2)C(=O)NCc2ccc(O)cc2)CC1
InChIInChI=1S/C21H26FN3O3/c1-24-10-8-17(9-11-24)25(14-16-4-7-19(22)20(27)12-16)21(28)23-13-15-2-5-18(26)6-3-15/h2-7,12,17,26-27H,8-11,13-14H2,1H3,(H,23,28)
InChIKeyULYFSHKPQDDTFF-UHFFFAOYSA-N
XLogP3.04
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782429
1-ethyl-1-(1-methylpiperidin-4-yl)-3-[(4-nitrosophenyl)methyl]urea
CID 142021505
methyl 3-[4-[[[(4-fluorophenyl)methyl-(1-methylpiperidin-4-yl)carbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46909551
1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylbut-3-enoxy)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
CID 143567878
1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
1-[(5-fluoro-2-methoxy-4-methylphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[(4-propan-2-yloxyphenyl)methyl]urea
CID 163916221
but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861998
(E)-but-2-enedioic acid;1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 66861997
1-[(3,5-difluoro-2-pyridinyl)methyl]-3-[(2,2-dimethyl-3H-1-benzofuran-5-yl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 169490296

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea (CID 46935341) is 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea is CN1CCC(N(Cc2ccc(F)c(O)c2)C(=O)NCc2ccc(O)cc2)CC1.
What is the InChIKey of 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is ULYFSHKPQDDTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O3/c1-24-10-8-17(9-11-24)25(14-16-4-7-19(22)20(27)12-16)21(28)23-13-15-2-5-18(26)6-3-15/h2-7,12,17,26-27H,8-11,13-14H2,1H3,(H,23,28).
What are the key properties of 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea?
1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 387.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 46935341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).