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

C36H48FN3O2 — CID 19960434

IUPAC1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NC2CCN(CCc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H48FN3O2/c1-35(2,3)30-23-26(24-31(33(30)41)36(4,5)6)11-14-27-9-7-8-10-32(27)39-34(42)38-29-18-21-40(22-19-29)20-17-25-12-15-28(37)16-13-25/h7-10,12-13,15-16,23-24,29,41H,11,14,17-22H2,1-6H3,(H2,38,39,42)
InChIKeyWFUQNBNBUNKXSW-UHFFFAOYSA-N
MW573.80 g/mol
LogP7.74
Rot. Bonds8

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

1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea (PubChem CID 19960434) has the molecular formula C36H48FN3O2 and a molecular weight of 573.80 g/mol. Its IUPAC name is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea.

Molecular Properties

Compound Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea
PubChem CID19960434
Molecular FormulaC36H48FN3O2
Molecular Weight573.80 g/mol
Exact Mass573.37
IUPAC Name1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea
SMILESCC(C)(C)c1cc(CCc2ccccc2NC(=O)NC2CCN(CCc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C36H48FN3O2/c1-35(2,3)30-23-26(24-31(33(30)41)36(4,5)6)11-14-27-9-7-8-10-32(27)39-34(42)38-29-18-21-40(22-19-29)20-17-25-12-15-28(37)16-13-25/h7-10,12-13,15-16,23-24,29,41H,11,14,17-22H2,1-6H3,(H2,38,39,42)
InChIKeyWFUQNBNBUNKXSW-UHFFFAOYSA-N
XLogP7.74
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.80
LogP ≤ 57.74
H-Bond Donors ≤ 53
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
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-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea?
The IUPAC name of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea (CID 19960434) is 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea.
What is the SMILES notation for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea?
The canonical SMILES for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea is CC(C)(C)c1cc(CCc2ccccc2NC(=O)NC2CCN(CCc3ccc(F)cc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea?
The InChIKey is WFUQNBNBUNKXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H48FN3O2/c1-35(2,3)30-23-26(24-31(33(30)41)36(4,5)6)11-14-27-9-7-8-10-32(27)39-34(42)38-29-18-21-40(22-19-29)20-17-25-12-15-28(37)16-13-25/h7-10,12-13,15-16,23-24,29,41H,11,14,17-22H2,1-6H3,(H2,38,39,42).
What are the key properties of 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea?
1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea has a molecular weight of 573.80 g/mol, XLogP of 7.74, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-3-[1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl]urea is sourced from PubChem (CID 19960434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).