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

C39H50F2N2O3 — CID 11388055

IUPACN-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)N2CCC(CNC(=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)43-21-20-26(25-43)24-42-35(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,42,44)
InChIKeyPAIPDKUVYIEUKM-UHFFFAOYSA-N
MW632.84 g/mol
LogP8.54
Rot. Bonds11

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

N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide (PubChem CID 11388055) has the molecular formula C39H50F2N2O3 and a molecular weight of 632.84 g/mol. Its IUPAC name is N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide.

Molecular Properties

Compound NameN-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide
PubChem CID11388055
Molecular FormulaC39H50F2N2O3
Molecular Weight632.84 g/mol
Exact Mass632.38
IUPAC NameN-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide
SMILESCOc1c(C(C)(C)C)cc(C(=O)N2CCC(CNC(=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)43-21-20-26(25-43)24-42-35(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,42,44)
InChIKeyPAIPDKUVYIEUKM-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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Related Compounds

CID 44129648
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CID 23647724
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CID 23647726
CID 23647726
CID 156009104
CID 156009104
CID 9986337
CID 9986337
CID 10393880
CID 10393880
CID 10461282
CID 10461282
CID 11444936
CID 11444936
CID 11445050
CID 11445050
CID 22248617
CID 22248617
CID 44256416
CID 44256416
CID 56851586
CID 56851586

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide?
The IUPAC name of N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide (CID 11388055) is N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide.
What is the SMILES notation for N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide?
The canonical SMILES for N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide is COc1c(C(C)(C)C)cc(C(=O)N2CCC(CNC(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1C(C)(C)C.
What is the InChIKey of N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide?
The InChIKey is PAIPDKUVYIEUKM-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)43-21-20-26(25-43)24-42-35(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,42,44).
What are the key properties of N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide?
N-[[1-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide 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-(3,5-ditert-butyl-4-methoxybenzoyl)pyrrolidin-3-yl]methyl]-6,6-bis(4-fluorophenyl)hexanamide is sourced from PubChem (CID 11388055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).