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

C22H28FN3O2 — CID 156782429

IUPAC1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(Cc2ccc(F)cc2)C(=O)NCc2ccc(O)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-25-12-10-19(11-13-25)16-26(15-18-2-6-20(23)7-3-18)22(28)24-14-17-4-8-21(27)9-5-17/h2-9,19,27H,10-16H2,1H3,(H,24,28)
InChIKeyYHATZHFFJLJKGL-UHFFFAOYSA-N
MW385.48 g/mol
LogP3.58
Rot. Bonds6

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

1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea (PubChem CID 156782429) has the molecular formula C22H28FN3O2 and a molecular weight of 385.48 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
PubChem CID156782429
Molecular FormulaC22H28FN3O2
Molecular Weight385.48 g/mol
Exact Mass385.22
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
SMILESCN1CCC(CN(Cc2ccc(F)cc2)C(=O)NCc2ccc(O)cc2)CC1
InChIInChI=1S/C22H28FN3O2/c1-25-12-10-19(11-13-25)16-26(15-18-2-6-20(23)7-3-18)22(28)24-14-17-4-8-21(27)9-5-17/h2-9,19,27H,10-16H2,1H3,(H,24,28)
InChIKeyYHATZHFFJLJKGL-UHFFFAOYSA-N
XLogP3.58
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-fluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782370
3-[(4-fluorophenyl)methyl]-1-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 68778887
1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-2-methylpropoxy)phenyl]methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea
CID 156782442
1-[(2,4-difluorophenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]-3-[[4-(propan-2-yloxymethyl)phenyl]methyl]urea
CID 156782372
1-[(4-fluorophenyl)methyl]-1-[(1-methylazetidin-3-yl)methyl]-3-[[4-(3-methylbutanoyl)phenyl]methyl]urea
CID 156782428
1-ethyl-3-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 142021620
1-[(4-fluoro-3-hydroxyphenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)urea
CID 46935341
N-[(4-fluorophenyl)methyl]-1-methylpiperidine-4-carboxamide
CID 70985646
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-piperidin-4-ylurea
CID 68759202
4-fluoro-N-methyl-N-[(1-methylpiperidin-4-yl)methyl]benzamide
CID 63236434
3-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-[(4-fluorophenyl)methyl]-1-[[(2R)-1-methylpyrrolidin-2-yl]methyl]urea
CID 156782345
4-[[cyclopropylmethyl-[(4-hydroxyphenyl)methyl]carbamoyl]amino]butanoic acid
CID 122023092

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea (CID 156782429) is 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea is CN1CCC(CN(Cc2ccc(F)cc2)C(=O)NCc2ccc(O)cc2)CC1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
The InChIKey is YHATZHFFJLJKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O2/c1-25-12-10-19(11-13-25)16-26(15-18-2-6-20(23)7-3-18)22(28)24-14-17-4-8-21(27)9-5-17/h2-9,19,27H,10-16H2,1H3,(H,24,28).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea?
1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea has a molecular weight of 385.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-3-[(4-hydroxyphenyl)methyl]-1-[(1-methylpiperidin-4-yl)methyl]urea is sourced from PubChem (CID 156782429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).