4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol

C38H52F2N2O — CID 11478858

IUPAC4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H52F2N2O/c1-37(2,3)34-22-28(23-35(36(34)43)38(4,5)6)25-41-24-27-19-21-42(26-27)20-9-7-8-10-33(29-11-15-31(39)16-12-29)30-13-17-32(40)18-14-30/h11-18,22-23,27,33,41,43H,7-10,19-21,24-26H2,1-6H3
InChIKeyIAADTHQACMECFU-UHFFFAOYSA-N
MW590.84 g/mol
LogP9.07
Rot. Bonds12

About 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol

4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol (PubChem CID 11478858) has the molecular formula C38H52F2N2O and a molecular weight of 590.84 g/mol. Its IUPAC name is 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol
PubChem CID11478858
Molecular FormulaC38H52F2N2O
Molecular Weight590.84 g/mol
Exact Mass590.40
IUPAC Name4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O
InChIInChI=1S/C38H52F2N2O/c1-37(2,3)34-22-28(23-35(36(34)43)38(4,5)6)25-41-24-27-19-21-42(26-27)20-9-7-8-10-33(29-11-15-31(39)16-12-29)30-13-17-32(40)18-14-30/h11-18,22-23,27,33,41,43H,7-10,19-21,24-26H2,1-6H3
InChIKeyIAADTHQACMECFU-UHFFFAOYSA-N
XLogP9.07
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.84
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol with MolForge

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Related Compounds

N-[(E)-4-[6,6-bis(4-fluorophenyl)hexanoylamino]but-2-enyl]-3,5-ditert-butyl-4-hydroxybenzamide
CID 11570741
2-[1-(5,5-diphenylpentyl)pyrrolidin-3-yl]acetic acid;hydrochloride
CID 70478194
1-[6,6-bis(4-fluorophenyl)hexanoyl]-4-(3,5-ditert-butyl-4-hydroxybenzoyl)piperazin-2-one
CID 10371656
1-[1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263845
4-[4,4-bis(4-fluorophenyl)butyl]-N-methylpiperazine-1-carboxamide
CID 57059266
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086
[1-[3-(4-fluorophenyl)-3-(methylamino)propyl]pyrrolidin-3-yl]methanol
CID 112628961
4-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]-2,6-dimethoxyphenol
CID 60855504
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 11307701
1-[6,6-bis(4-fluorophenyl)hexyl]-4-[(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 10187118
4-[5,5-bis(4-fluorophenyl)pentyl]piperazine-2-carboxamide;hydrate
CID 19828441
1-[1-[2-(3,5-difluorophenyl)ethyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 62615965

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol (CID 11478858) is 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol?
The InChIKey is IAADTHQACMECFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F2N2O/c1-37(2,3)34-22-28(23-35(36(34)43)38(4,5)6)25-41-24-27-19-21-42(26-27)20-9-7-8-10-33(29-11-15-31(39)16-12-29)30-13-17-32(40)18-14-30/h11-18,22-23,27,33,41,43H,7-10,19-21,24-26H2,1-6H3.
What are the key properties of 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol?
4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol has a molecular weight of 590.84 g/mol, XLogP of 9.07, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methylamino]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 11478858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).