N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

C32H32F8N2O — CID 11273508

IUPACN-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F8N2O/c33-27-9-5-22(6-10-27)29(23-7-11-28(34)12-8-23)4-2-1-3-14-42-15-13-21(20-42)19-41-30(43)24-16-25(31(35,36)37)18-26(17-24)32(38,39)40/h5-12,16-18,21,29H,1-4,13-15,19-20H2,(H,41,43)
InChIKeyRYLXNIBUJUTFDK-UHFFFAOYSA-N
MW612.61 g/mol
LogP8.45
Rot. Bonds11

About N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide

N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (PubChem CID 11273508) has the molecular formula C32H32F8N2O and a molecular weight of 612.61 g/mol. Its IUPAC name is N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
PubChem CID11273508
Molecular FormulaC32H32F8N2O
Molecular Weight612.61 g/mol
Exact Mass612.24
IUPAC NameN-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide
SMILESO=C(NCC1CCN(CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H32F8N2O/c33-27-9-5-22(6-10-27)29(23-7-11-28(34)12-8-23)4-2-1-3-14-42-15-13-21(20-42)19-41-30(43)24-16-25(31(35,36)37)18-26(17-24)32(38,39)40/h5-12,16-18,21,29H,1-4,13-15,19-20H2,(H,41,43)
InChIKeyRYLXNIBUJUTFDK-UHFFFAOYSA-N
XLogP8.45
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.61
LogP ≤ 58.45
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

N-{[(2S)-1-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]pyrrolidin-2-yl]methyl}benzamide
CID 5494422
N-(3,3-diphenylpropyl)benzamide
CID 1220236
N,N-Diethyl-4-[piperidin-4-ylidene-(3-trifluoromethyl-phenyl)-methyl]-benzamide
CID 10001960
N-[(6-fluoro-3'-{[(3S)-3-methyl-1-piperazinyl]methyl}-3-biphenylyl)methyl]-3-(4-piperidinylmethyl)benzamide
CID 11504490
3-[[3-(dimethylamino)propyl-methylamino]methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide
CID 11535362
N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]-3-[(4-methyl-1,4-diazepan-1-yl)methyl]benzamide
CID 11564285
[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 489814
N-[2-(1-benzylpiperidin-4-yl)ethyl]-4-fluorobenzamide hydrochloride
CID 14783877
Cyclohexylalanine derived inhibitor, 21
CID 23647723
phenyl-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489806
(2-fluorophenyl)-[(3S,4S)-3-phenyl-4-[(4-phenyl-1-piperidyl)methyl]pyrrolidin-1-yl]methanone
CID 489815
N-[2-[[(3R)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]amino]-2-oxo-ethyl]-3-(trifluoromethyl)benzamide
CID 508742

Frequently Asked Questions

What is the IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide (CID 11273508) is N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is O=C(NCC1CCN(CCCCCC(c2ccc(F)cc2)c2ccc(F)cc2)C1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is RYLXNIBUJUTFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F8N2O/c33-27-9-5-22(6-10-27)29(23-7-11-28(34)12-8-23)4-2-1-3-14-42-15-13-21(20-42)19-41-30(43)24-16-25(31(35,36)37)18-26(17-24)32(38,39)40/h5-12,16-18,21,29H,1-4,13-15,19-20H2,(H,41,43).
What are the key properties of N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide?
N-[[1-[6,6-bis(4-fluorophenyl)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 612.61 g/mol, XLogP of 8.45, 11 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)hexyl]pyrrolidin-3-yl]methyl]-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 11273508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).