1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine

C38H52F2N2 — CID 11238521

IUPAC1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine
SMILESCC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H52F2N2/c1-37(2,3)32-22-29(23-33(24-32)38(4,5)6)26-41-25-28-19-21-42(27-28)20-9-7-8-10-36(30-11-15-34(39)16-12-30)31-13-17-35(40)18-14-31/h11-18,22-24,28,36,41H,7-10,19-21,25-27H2,1-6H3
InChIKeyWKRONHOUGWHKTJ-UHFFFAOYSA-N
MW574.84 g/mol
LogP9.36
Rot. Bonds12

About 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine

1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine (PubChem CID 11238521) has the molecular formula C38H52F2N2 and a molecular weight of 574.84 g/mol. Its IUPAC name is 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine
PubChem CID11238521
Molecular FormulaC38H52F2N2
Molecular Weight574.84 g/mol
Exact Mass574.41
IUPAC Name1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine
SMILESCC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H52F2N2/c1-37(2,3)32-22-29(23-33(24-32)38(4,5)6)26-41-25-28-19-21-42(27-28)20-9-7-8-10-36(30-11-15-34(39)16-12-30)31-13-17-35(40)18-14-31/h11-18,22-24,28,36,41H,7-10,19-21,25-27H2,1-6H3
InChIKeyWKRONHOUGWHKTJ-UHFFFAOYSA-N
XLogP9.36
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.84
LogP ≤ 59.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine?
The IUPAC name of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine (CID 11238521) is 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine?
The canonical SMILES for 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine is CC(C)(C)c1cc(CNCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1.
What is the InChIKey of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine?
The InChIKey is WKRONHOUGWHKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H52F2N2/c1-37(2,3)32-22-29(23-33(24-32)38(4,5)6)26-41-25-28-19-21-42(27-28)20-9-7-8-10-36(30-11-15-34(39)16-12-30)31-13-17-35(40)18-14-31/h11-18,22-24,28,36,41H,7-10,19-21,25-27H2,1-6H3.
What are the key properties of 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine?
1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine has a molecular weight of 574.84 g/mol, XLogP of 9.36, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]-N-[(3,5-ditert-butylphenyl)methyl]methanamine is sourced from PubChem (CID 11238521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).