1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea

C26H36FN3O2 — CID 169490288

IUPAC1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCC(C)C(O)Cc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIInChI=1S/C26H36FN3O2/c1-19(2)25(31)16-20-4-6-21(7-5-20)17-28-26(32)30(24-12-14-29(3)15-13-24)18-22-8-10-23(27)11-9-22/h4-11,19,24-25,31H,12-18H2,1-3H3,(H,28,32)
InChIKeyPATBTFSVKYALJL-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.19
Rot. Bonds8

About 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea

1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea (PubChem CID 169490288) has the molecular formula C26H36FN3O2 and a molecular weight of 441.59 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
PubChem CID169490288
Molecular FormulaC26H36FN3O2
Molecular Weight441.59 g/mol
Exact Mass441.28
IUPAC Name1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea
SMILESCC(C)C(O)Cc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1
InChIInChI=1S/C26H36FN3O2/c1-19(2)25(31)16-20-4-6-21(7-5-20)17-28-26(32)30(24-12-14-29(3)15-13-24)18-22-8-10-23(27)11-9-22/h4-11,19,24-25,31H,12-18H2,1-3H3,(H,28,32)
InChIKeyPATBTFSVKYALJL-UHFFFAOYSA-N
XLogP4.19
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

MK-0731
CID 11655511
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(2-phenylethyl)-1,3-diazinan-2-one
CID 468423
(4R,5R,6R)-1,6-dibenzyl-5-hydroxy-4-(1-hydroxy-2-phenylethyl)-1,3-diazinan-2-one
CID 5327552
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11442529
(2S)-4-(2,5-Difluorophenyl)-N-[(3S,4S)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 11655513
(2S)-4-(2,5-Difluorophenyl)-2-(hydroxymethyl)-N-methyl-N-(1-methylpiperidin-4-yl)-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905911
(2S)-4-(2,5-difluorophenyl)-N-(1-(2-fluoroethyl)piperidin-4-yl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905913
(2S)-N-(1-cyclopropylpiperidin-4-yl)-4-(2,5-difluorophenyl)-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 24905914
(2S)-4-(2,5-Difluorophenyl)-N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-2-(hydroxymethyl)-N-methyl-2-phenyl-2,5-dihydro-1H-pyrrole-1-carboxamide
CID 44568371
4-((2R,3S)-3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutylamino)-4-(3-tert-butylphenyl)piperidine-1-carboxamide
CID 45486956
(5S)-N-[1-(cyclopropylmethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 24905864
(5S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-(2,5-difluorophenyl)-5-(hydroxymethyl)-N-methyl-5-phenyl-2H-pyrrole-1-carboxamide
CID 24905865

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea (CID 169490288) is 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea is CC(C)C(O)Cc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CCN(C)CC2)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
The InChIKey is PATBTFSVKYALJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36FN3O2/c1-19(2)25(31)16-20-4-6-21(7-5-20)17-28-26(32)30(24-12-14-29(3)15-13-24)18-22-8-10-23(27)11-9-22/h4-11,19,24-25,31H,12-18H2,1-3H3,(H,28,32).
What are the key properties of 1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea?
1-[(4-fluorophenyl)methyl]-3-[[4-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea has a molecular weight of 441.59 g/mol, XLogP of 4.19, 8 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-(2-hydroxy-3-methylbutyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)urea is sourced from PubChem (CID 169490288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).