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

C39H52F2N2O2 — CID 11444936

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIInChI=1S/C39H52F2N2O2/c1-38(2,3)34-23-30(24-35(36(34)45-7)39(4,5)6)37(44)42-25-27-20-22-43(26-27)21-10-8-9-11-33(28-12-16-31(40)17-13-28)29-14-18-32(41)19-15-29/h12-19,23-24,27,33H,8-11,20-22,25-26H2,1-7H3,(H,42,44)
InChIKeyGQBISTGDMBIUFI-UHFFFAOYSA-N
MW618.85 g/mol
LogP9.01
Rot. Bonds12

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

N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide (PubChem CID 11444936) has the molecular formula C39H52F2N2O2 and a molecular weight of 618.85 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide
PubChem CID11444936
Molecular FormulaC39H52F2N2O2
Molecular Weight618.85 g/mol
Exact Mass618.40
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIInChI=1S/C39H52F2N2O2/c1-38(2,3)34-23-30(24-35(36(34)45-7)39(4,5)6)37(44)42-25-27-20-22-43(26-27)21-10-8-9-11-33(28-12-16-31(40)17-13-28)29-14-18-32(41)19-15-29/h12-19,23-24,27,33H,8-11,20-22,25-26H2,1-7H3,(H,42,44)
InChIKeyGQBISTGDMBIUFI-UHFFFAOYSA-N
XLogP9.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.85
LogP ≤ 59.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide (CID 11444936) is N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide is COc1c(C(C)(C)C)cc(C(=O)NCC2CCN(CCCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
The InChIKey is GQBISTGDMBIUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52F2N2O2/c1-38(2,3)34-23-30(24-35(36(34)45-7)39(4,5)6)37(44)42-25-27-20-22-43(26-27)21-10-8-9-11-33(28-12-16-31(40)17-13-28)29-14-18-32(41)19-15-29/h12-19,23-24,27,33H,8-11,20-22,25-26H2,1-7H3,(H,42,44).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide has a molecular weight of 618.85 g/mol, XLogP of 9.01, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide is sourced from PubChem (CID 11444936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).