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

C39H50F2N2O3 — CID 11445050

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIInChI=1S/C39H50F2N2O3/c1-38(2,3)33-22-29(23-34(36(33)46-7)39(4,5)6)37(45)42-24-26-20-21-43(25-26)35(44)11-9-8-10-32(27-12-16-30(40)17-13-27)28-14-18-31(41)19-15-28/h12-19,22-23,26,32H,8-11,20-21,24-25H2,1-7H3,(H,42,45)
InChIKeyHMZZDEOXHBOUGX-UHFFFAOYSA-N
MW632.84 g/mol
LogP8.54
Rot. Bonds11

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

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide (PubChem CID 11445050) has the molecular formula C39H50F2N2O3 and a molecular weight of 632.84 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide
PubChem CID11445050
Molecular FormulaC39H50F2N2O3
Molecular Weight632.84 g/mol
Exact Mass632.38
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C
InChIInChI=1S/C39H50F2N2O3/c1-38(2,3)33-22-29(23-34(36(33)46-7)39(4,5)6)37(45)42-24-26-20-21-43(25-26)35(44)11-9-8-10-32(27-12-16-30(40)17-13-27)28-14-18-31(41)19-15-28/h12-19,22-23,26,32H,8-11,20-21,24-25H2,1-7H3,(H,42,45)
InChIKeyHMZZDEOXHBOUGX-UHFFFAOYSA-N
XLogP8.54
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.84
LogP ≤ 58.54
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)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide (CID 11445050) is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide is COc1c(C(C)(C)C)cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
The InChIKey is HMZZDEOXHBOUGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F2N2O3/c1-38(2,3)33-22-29(23-34(36(33)46-7)39(4,5)6)37(45)42-24-26-20-21-43(25-26)35(44)11-9-8-10-32(27-12-16-30(40)17-13-27)28-14-18-31(41)19-15-28/h12-19,22-23,26,32H,8-11,20-21,24-25H2,1-7H3,(H,42,45).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide has a molecular weight of 632.84 g/mol, XLogP of 8.54, 11 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)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butyl-4-methoxybenzamide is sourced from PubChem (CID 11445050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).