1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea

C28H29FN4O2 — CID 10928826

IUPAC1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H29FN4O2/c29-25-7-4-20(5-8-25)14-21-10-12-33(13-11-21)18-24-15-23(19-34)6-9-27(24)32-28(35)31-26-3-1-2-22(16-26)17-30/h1-9,15-16,21,34H,10-14,18-19H2,(H2,31,32,35)
InChIKeyJRYQAIOBAPWOAW-UHFFFAOYSA-N
MW472.56 g/mol
LogP5.29
Rot. Bonds7

About 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea

1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea (PubChem CID 10928826) has the molecular formula C28H29FN4O2 and a molecular weight of 472.56 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea
PubChem CID10928826
Molecular FormulaC28H29FN4O2
Molecular Weight472.56 g/mol
Exact Mass472.23
IUPAC Name1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea
SMILESN#Cc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C28H29FN4O2/c29-25-7-4-20(5-8-25)14-21-10-12-33(13-11-21)18-24-15-23(19-34)6-9-27(24)32-28(35)31-26-3-1-2-22(16-26)17-30/h1-9,15-16,21,34H,10-14,18-19H2,(H2,31,32,35)
InChIKeyJRYQAIOBAPWOAW-UHFFFAOYSA-N
XLogP5.29
TPSA88.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.56
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea with MolForge

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Related Compounds

1-[2-(4-Benzyl-piperidin-1-ylmethyl)-5-hydroxymethyl-phenyl]-3-(3-cyano-phenyl)-urea
CID 10983308
1-{2-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-3-hydroxymethyl-phenyl}-3-phenyl-urea
CID 11004826
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-(2,5-difluoro-phenyl)-urea
CID 11134412
1-{2-[2-(4-Benzyl-piperidin-1-yl)-1-hydroxy-ethyl]-phenyl}-3-(3-cyano-phenyl)-urea
CID 11733139
1-(2-{2-[4-(4-Fluoro-benzyl)-piperidin-1-yl]-1-hydroxy-ethyl}-phenyl)-3-phenyl-urea
CID 10863252
1-(3-Cyano-phenyl)-3-(2-{2-[4-(4-fluoro-benzyl)-piperidin-1-yl]-1-hydroxy-ethyl}-phenyl)-urea
CID 11059789
1-(1-Ethylpiperidin-4-yl)-3-(4-fluorobenzyl)-1-(4-(hydroxymethyl)phenyl)urea
CID 46884466
1-[[2-[4-Benzyl-4-(dimethylamino)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]-3-[3-fluoro-4-(hydroxymethyl)phenyl]urea
CID 155556993
1-[2-[4-[Bis(4-fluorophenyl)methyl]piperazin-1-yl]-5-(hydroxymethyl)phenyl]-3-phenylurea
CID 11466691
4-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-N-[4-(hydroxymethyl)-2-methylphenyl]piperazine-1-carboxamide
CID 17751675
1-[2-[2-[3-[(4-Fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
CID 20714084
1-[2-[2-[4-[(4-Fluorophenyl)methyl]piperidin-1-yl]-1-hydroxyethyl]-4-methylphenyl]-3-methylurea
CID 20714094

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea?
The IUPAC name of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea (CID 10928826) is 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea.
What is the SMILES notation for 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea?
The canonical SMILES for 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea is N#Cc1cccc(NC(=O)Nc2ccc(CO)cc2CN2CCC(Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea?
The InChIKey is JRYQAIOBAPWOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O2/c29-25-7-4-20(5-8-25)14-21-10-12-33(13-11-21)18-24-15-23(19-34)6-9-27(24)32-28(35)31-26-3-1-2-22(16-26)17-30/h1-9,15-16,21,34H,10-14,18-19H2,(H2,31,32,35).
What are the key properties of 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea?
1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea has a molecular weight of 472.56 g/mol, XLogP of 5.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyanophenyl)-3-[2-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-4-(hydroxymethyl)phenyl]urea is sourced from PubChem (CID 10928826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).