1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea

C24H32FN3O3 — CID 155804667

IUPAC1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1O
InChIInChI=1S/C24H32FN3O3/c1-17(2)16-31-23-8-5-19(13-22(23)29)14-27-24(30)28(21-9-11-26-12-10-21)15-18-3-6-20(25)7-4-18/h3-8,13,17,21,26,29H,9-12,14-16H2,1-2H3,(H,27,30)
InChIKeyKSWBSSUAUAGHEO-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.03
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea

1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea (PubChem CID 155804667) has the molecular formula C24H32FN3O3 and a molecular weight of 429.54 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
PubChem CID155804667
Molecular FormulaC24H32FN3O3
Molecular Weight429.54 g/mol
Exact Mass429.24
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea
SMILESCC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1O
InChIInChI=1S/C24H32FN3O3/c1-17(2)16-31-23-8-5-19(13-22(23)29)14-27-24(30)28(21-9-11-26-12-10-21)15-18-3-6-20(25)7-4-18/h3-8,13,17,21,26,29H,9-12,14-16H2,1-2H3,(H,27,30)
InChIKeyKSWBSSUAUAGHEO-UHFFFAOYSA-N
XLogP4.03
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
methyl 3-[4-[[[(4-fluorophenyl)methyl-piperidin-4-ylcarbamoyl]amino]methyl]phenoxy]-2-methylpropanoate
CID 46935344
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]-N-piperidin-4-ylacetamide
CID 10097003
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-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxy-2-phenylacetic acid
CID 11699840
1-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-1-[(4-fluorophenyl)methyl]-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;hydrochloride
CID 10482665
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2-hydroxyethanesulfonic acid
CID 11713756
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
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
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

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea (CID 155804667) is 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea is CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCNCC2)cc1O.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea?
The InChIKey is KSWBSSUAUAGHEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32FN3O3/c1-17(2)16-31-23-8-5-19(13-22(23)29)14-27-24(30)28(21-9-11-26-12-10-21)15-18-3-6-20(25)7-4-18/h3-8,13,17,21,26,29H,9-12,14-16H2,1-2H3,(H,27,30).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea?
1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea has a molecular weight of 429.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[[3-hydroxy-4-(2-methylpropoxy)phenyl]methyl]-1-piperidin-4-ylurea is sourced from PubChem (CID 155804667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).