1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea

C35H46FN3O2 — CID 19960465

IUPAC1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea
SMILESCC(C)(C)c1cc(CCc2c(F)cccc2NC(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H46FN3O2/c1-34(2,3)28-21-25(22-29(32(28)40)35(4,5)6)15-16-27-30(36)13-10-14-31(27)38-33(41)37-26-17-19-39(20-18-26)23-24-11-8-7-9-12-24/h7-14,21-22,26,40H,15-20,23H2,1-6H3,(H2,37,38,41)
InChIKeyDUNVXSOSSLHUSN-UHFFFAOYSA-N
MW559.77 g/mol
LogP7.70
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea

1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea (PubChem CID 19960465) has the molecular formula C35H46FN3O2 and a molecular weight of 559.77 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea
PubChem CID19960465
Molecular FormulaC35H46FN3O2
Molecular Weight559.77 g/mol
Exact Mass559.36
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea
SMILESCC(C)(C)c1cc(CCc2c(F)cccc2NC(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H46FN3O2/c1-34(2,3)28-21-25(22-29(32(28)40)35(4,5)6)15-16-27-30(36)13-10-14-31(27)38-33(41)37-26-17-19-39(20-18-26)23-24-11-8-7-9-12-24/h7-14,21-22,26,40H,15-20,23H2,1-6H3,(H2,37,38,41)
InChIKeyDUNVXSOSSLHUSN-UHFFFAOYSA-N
XLogP7.70
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.77
LogP ≤ 57.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea with MolForge

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Related Compounds

1-(2,6-Diisopropyl-phenyl)-3-[2-(2-hydroxy-benzylamino)-3-phenyl-propyl]-urea
CID 44297193
2,6-ditert-butyl-4-(2,3-dihydro-1H-perimidin-2-yl)phenol
CID 2864280
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
1-(2-Hydroxy-5-methylbenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229406
1-(2-Hydroxy-3,5-dimethylbenzyl)-1-(4-hydroxybenzyl)-3-phenylurea
CID 46229409
3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
CID 71723872
N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]piperidine-1-carboxamide
CID 71723874
3-[4-[(Z)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
CID 71724018

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea (CID 19960465) is 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea is CC(C)(C)c1cc(CCc2c(F)cccc2NC(=O)NC2CCN(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea?
The InChIKey is DUNVXSOSSLHUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46FN3O2/c1-34(2,3)28-21-25(22-29(32(28)40)35(4,5)6)15-16-27-30(36)13-10-14-31(27)38-33(41)37-26-17-19-39(20-18-26)23-24-11-8-7-9-12-24/h7-14,21-22,26,40H,15-20,23H2,1-6H3,(H2,37,38,41).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-3-fluorophenyl]urea has a molecular weight of 559.77 g/mol, XLogP of 7.70, 7 rotatable bonds, 3 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]-3-fluorophenyl]urea is sourced from PubChem (CID 19960465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).