1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea

C36H47F2N3O2 — CID 19960463

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H47F2N3O2/c1-35(2,3)29-19-25(20-30(33(29)42)36(4,5)6)13-14-26-21-27(37)22-31(38)32(26)39-34(43)40(7)28-15-17-41(18-16-28)23-24-11-9-8-10-12-24/h8-12,19-22,28,42H,13-18,23H2,1-7H3,(H,39,43)
InChIKeyUIUUGHCJKBCKCP-UHFFFAOYSA-N
MW591.79 g/mol
LogP8.18
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea

1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea (PubChem CID 19960463) has the molecular formula C36H47F2N3O2 and a molecular weight of 591.79 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
PubChem CID19960463
Molecular FormulaC36H47F2N3O2
Molecular Weight591.79 g/mol
Exact Mass591.36
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea
SMILESCN(C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C36H47F2N3O2/c1-35(2,3)29-19-25(20-30(33(29)42)36(4,5)6)13-14-26-21-27(37)22-31(38)32(26)39-34(43)40(7)28-15-17-41(18-16-28)23-24-11-9-8-10-12-24/h8-12,19-22,28,42H,13-18,23H2,1-7H3,(H,39,43)
InChIKeyUIUUGHCJKBCKCP-UHFFFAOYSA-N
XLogP8.18
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.79
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-3-phenyl-propyl]-urea
CID 44297193
1-(2,6-Diisopropyl-phenyl)-3-[1-(4-hydroxy-phenyl)-cyclopentylmethyl]-urea
CID 10023571
1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44296950
1-(2,6-Diisopropyl-phenyl)-3-[2-(3-dimethylaminomethyl-4-hydroxy-benzylamino)-2-phenyl-ethyl]-urea
CID 44297006
1-(4-Fluorobenzyl)-1-(2-hydroxy-5-methylbenzyl)-3-phenylurea
CID 46229377
1-(4-Fluorobenzyl)-1-(2-hydroxy-3,5-dimethylbenzyl)-3-phenylurea
CID 46229380
N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidine-1-carboxamide
CID 71723874
N-[4-[(Z)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidine-1-carboxamide
CID 71724020
1-[[1-(2,6-Difluorophenyl)cyclohexyl]methyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]urea
CID 9984617
3-[2,6-Di(propan-2-yl)phenyl]-1-[(4-hydroxyphenyl)methyl]-1-[[1-(2-methoxyphenyl)cyclohexyl]methyl]urea
CID 10369669
N-[2-(3,5-di-tert-butyl-4-hydroxyphenethyl)-4,6-difluorophenyl]-N'-(1-benzyl-4-piperidyl)urea
CID 9916220
1-[2-[2-(3,5-Ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-(4-fluorophenyl)-2-methylpropyl]urea
CID 19960433

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea (CID 19960463) is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea is CN(C(=O)Nc1c(F)cc(F)cc1CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
The InChIKey is UIUUGHCJKBCKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N3O2/c1-35(2,3)29-19-25(20-30(33(29)42)36(4,5)6)13-14-26-21-27(37)22-31(38)32(26)39-34(43)40(7)28-15-17-41(18-16-28)23-24-11-9-8-10-12-24/h8-12,19-22,28,42H,13-18,23H2,1-7H3,(H,39,43).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea?
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea has a molecular weight of 591.79 g/mol, XLogP of 8.18, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]-1-methylurea is sourced from PubChem (CID 19960463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).