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

C38H48F2N2O2 — CID 11786769

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H48F2N2O2/c1-37(2,3)30-21-29(22-31(23-30)38(4,5)6)36(44)41-24-26-19-20-42(25-26)35(43)10-8-7-9-34(27-11-15-32(39)16-12-27)28-13-17-33(40)18-14-28/h11-18,21-23,26,34H,7-10,19-20,24-25H2,1-6H3,(H,41,44)
InChIKeyLCVAXBGAPPQTSM-UHFFFAOYSA-N
MW602.81 g/mol
LogP8.53
Rot. Bonds10

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

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide (PubChem CID 11786769) has the molecular formula C38H48F2N2O2 and a molecular weight of 602.81 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide
PubChem CID11786769
Molecular FormulaC38H48F2N2O2
Molecular Weight602.81 g/mol
Exact Mass602.37
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide
SMILESCC(C)(C)c1cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1
InChIInChI=1S/C38H48F2N2O2/c1-37(2,3)30-21-29(22-31(23-30)38(4,5)6)36(44)41-24-26-19-20-42(25-26)35(43)10-8-7-9-34(27-11-15-32(39)16-12-27)28-13-17-33(40)18-14-28/h11-18,21-23,26,34H,7-10,19-20,24-25H2,1-6H3,(H,41,44)
InChIKeyLCVAXBGAPPQTSM-UHFFFAOYSA-N
XLogP8.53
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 58.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide 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 N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide (CID 11786769) is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide is CC(C)(C)c1cc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc(C(C)(C)C)c1.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide?
The InChIKey is LCVAXBGAPPQTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48F2N2O2/c1-37(2,3)30-21-29(22-31(23-30)38(4,5)6)36(44)41-24-26-19-20-42(25-26)35(43)10-8-7-9-34(27-11-15-32(39)16-12-27)28-13-17-33(40)18-14-28/h11-18,21-23,26,34H,7-10,19-20,24-25H2,1-6H3,(H,41,44).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-3,5-ditert-butylbenzamide has a molecular weight of 602.81 g/mol, XLogP of 8.53, 10 rotatable bonds, 1 hydrogen bond donors, and 2 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-butylbenzamide is sourced from PubChem (CID 11786769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).