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

C34H40F2N2O2 — CID 11226573

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C34H40F2N2O2/c1-34(2,3)28-14-8-27(9-15-28)33(40)37-22-24-20-21-38(23-24)32(39)7-5-4-6-31(25-10-16-29(35)17-11-25)26-12-18-30(36)19-13-26/h8-19,24,31H,4-7,20-23H2,1-3H3,(H,37,40)
InChIKeyPCKDRCJVDUGDSR-UHFFFAOYSA-N
MW546.70 g/mol
LogP7.23
Rot. Bonds10

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

N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide (PubChem CID 11226573) has the molecular formula C34H40F2N2O2 and a molecular weight of 546.70 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide
PubChem CID11226573
Molecular FormulaC34H40F2N2O2
Molecular Weight546.70 g/mol
Exact Mass546.31
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide
SMILESCC(C)(C)c1ccc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C34H40F2N2O2/c1-34(2,3)28-14-8-27(9-15-28)33(40)37-22-24-20-21-38(23-24)32(39)7-5-4-6-31(25-10-16-29(35)17-11-25)26-12-18-30(36)19-13-26/h8-19,24,31H,4-7,20-23H2,1-3H3,(H,37,40)
InChIKeyPCKDRCJVDUGDSR-UHFFFAOYSA-N
XLogP7.23
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.70
LogP ≤ 57.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1-Dimethylethyl)-N-(phenylmethyl)benzamide
CID 809338
N,N-diethyl-4-((3-fluorophenyl)(piperidin-4-ylidene)methyl)benzamide
CID 10570940
4-Tert-butyl-N-(2-phenylethyl)benzamide
CID 809340
N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
N-(3,3-diphenylpropyl)benzamide
CID 1220236
Teijin-lead_cmp_5
CID 44353447
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N-ethyl-4-((8-phenethyl-8-azabicyclo(3.2.1)oct-3-ylidene)phenylmethyl)benzamide
CID 10225885
4'-Chloro-3-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 57890345
4'-Chloro-2-fluoro-biphenyl-4-carboxylic acid [2-(4-pyrrolidin-1-ylmethyl-phenyl)-ethyl]-amide
CID 60130264
N-((2-hydroxy-4,6-dimethylpyridin-3-yl)methyl)-4-(1-phenylethyl)benzamide
CID 89581602
4-isopropyl-N-(3-phenylpropyl)benzamide
CID 2169905

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide (CID 11226573) is N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide is CC(C)(C)c1ccc(C(=O)NCC2CCN(C(=O)CCCCC(c3ccc(F)cc3)c3ccc(F)cc3)C2)cc1.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide?
The InChIKey is PCKDRCJVDUGDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40F2N2O2/c1-34(2,3)28-14-8-27(9-15-28)33(40)37-22-24-20-21-38(23-24)32(39)7-5-4-6-31(25-10-16-29(35)17-11-25)26-12-18-30(36)19-13-26/h8-19,24,31H,4-7,20-23H2,1-3H3,(H,37,40).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexanoyl]pyrrolidin-3-yl]methyl]-4-tert-butylbenzamide has a molecular weight of 546.70 g/mol, XLogP of 7.23, 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]-4-tert-butylbenzamide is sourced from PubChem (CID 11226573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).