4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide

C35H44F2N2O2 — CID 19960612

IUPAC4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide
SMILESCC(C)(C)c1cc(CCc2cc(F)cc(F)c2NC(=O)N2CCC(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H44F2N2O2/c1-34(2,3)28-19-25(20-29(32(28)40)35(4,5)6)12-13-26-21-27(36)22-30(37)31(26)38-33(41)39-16-14-24(15-17-39)18-23-10-8-7-9-11-23/h7-11,19-22,24,40H,12-18H2,1-6H3,(H,38,41)
InChIKeyAXJKSDZPXOCAGY-UHFFFAOYSA-N
MW562.75 g/mol
LogP8.54
Rot. Bonds6

About 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide

4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide (PubChem CID 19960612) has the molecular formula C35H44F2N2O2 and a molecular weight of 562.75 g/mol. Its IUPAC name is 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide.

Molecular Properties

Compound Name4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide
PubChem CID19960612
Molecular FormulaC35H44F2N2O2
Molecular Weight562.75 g/mol
Exact Mass562.34
IUPAC Name4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide
SMILESCC(C)(C)c1cc(CCc2cc(F)cc(F)c2NC(=O)N2CCC(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O
InChIInChI=1S/C35H44F2N2O2/c1-34(2,3)28-19-25(20-29(32(28)40)35(4,5)6)12-13-26-21-27(36)22-30(37)31(26)38-33(41)39-16-14-24(15-17-39)18-23-10-8-7-9-11-23/h7-11,19-22,24,40H,12-18H2,1-6H3,(H,38,41)
InChIKeyAXJKSDZPXOCAGY-UHFFFAOYSA-N
XLogP8.54
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.75
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-benzyl-N-(2-tert-butylphenyl)piperidine-1-carboxamide
CID 3455496
4-benzyl-N-(3-fluorophenyl)piperidine-1-carboxamide
CID 3570835
4-benzyl-N-[2-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 3857364
4-benzyl-N-phenylpiperidine-1-carboxamide
CID 5064762
N-(5-amino-1,3-ditert-butylpyrazol-4-yl)-4-benzylpiperidine-1-carboxamide
CID 42684871
1-(1-benzylpiperidin-4-yl)-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-1-ethylurea
CID 19960526
1-benzyl-3-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]urea
CID 19960543
4-benzyl-N-(4-phenylphenyl)piperidine-1-carboxamide
CID 108867010
N-[2-[2-(4-benzylpiperidin-1-yl)ethyl]phenyl]-4-phenylpiperidine-1-carboxamide
CID 70113194
N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]phenyl]-2-(2-hydroxyethyl)piperidine-1-carboxamide
CID 19960574
3-(4-benzylpiperidin-1-yl)-N-(4-fluorophenyl)azetidine-1-carboxamide
CID 23140030
3-(4-benzylpiperidin-1-yl)-N-(3-fluorophenyl)azetidine-1-carboxamide
CID 67082537

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide?
The IUPAC name of 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide (CID 19960612) is 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide.
What is the SMILES notation for 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide?
The canonical SMILES for 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide is CC(C)(C)c1cc(CCc2cc(F)cc(F)c2NC(=O)N2CCC(Cc3ccccc3)CC2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide?
The InChIKey is AXJKSDZPXOCAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N2O2/c1-34(2,3)28-19-25(20-29(32(28)40)35(4,5)6)12-13-26-21-27(36)22-30(37)31(26)38-33(41)39-16-14-24(15-17-39)18-23-10-8-7-9-11-23/h7-11,19-22,24,40H,12-18H2,1-6H3,(H,38,41).
What are the key properties of 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide?
4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide has a molecular weight of 562.75 g/mol, XLogP of 8.54, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-N-[2-[2-(3,5-ditert-butyl-4-hydroxyphenyl)ethyl]-4,6-difluorophenyl]piperidine-1-carboxamide is sourced from PubChem (CID 19960612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).