4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

C23H33FN4O3S — CID 90406929

IUPAC4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCC(C)CCCCCNC(=O)C1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1
InChIInChI=1S/C23H33FN4O3S/c1-17(2)7-5-4-6-12-25-23(29)21-14-28(32(30,31)22-15-27(3)16-26-22)13-20(21)18-8-10-19(24)11-9-18/h8-11,15-17,20-21H,4-7,12-14H2,1-3H3,(H,25,29)
InChIKeyGBXOGODGHNIXNH-UHFFFAOYSA-N
MW464.61 g/mol
LogP3.30
Rot. Bonds10

About 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide

4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (PubChem CID 90406929) has the molecular formula C23H33FN4O3S and a molecular weight of 464.61 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
PubChem CID90406929
Molecular FormulaC23H33FN4O3S
Molecular Weight464.61 g/mol
Exact Mass464.23
IUPAC Name4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
SMILESCC(C)CCCCCNC(=O)C1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1
InChIInChI=1S/C23H33FN4O3S/c1-17(2)7-5-4-6-12-25-23(29)21-14-28(32(30,31)22-15-27(3)16-26-22)13-20(21)18-8-10-19(24)11-9-18/h8-11,15-17,20-21H,4-7,12-14H2,1-3H3,(H,25,29)
InChIKeyGBXOGODGHNIXNH-UHFFFAOYSA-N
XLogP3.30
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90405566
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-phenylpyrrolidine-3-carboxamide
CID 90404252
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
4-(4-fluorophenyl)-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide
CID 90406071
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
(3-chlorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 129110397
(3,4-difluorophenyl)-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90406543
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786
(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethoxy)phenyl]pyrrolidine-3-carboxamide
CID 90406103
(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
CID 90408663
N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
CID 90406385

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The IUPAC name of 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide (CID 90406929) is 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide.
What is the SMILES notation for 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The canonical SMILES for 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is CC(C)CCCCCNC(=O)C1CN(S(=O)(=O)c2cn(C)cn2)CC1c1ccc(F)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
The InChIKey is GBXOGODGHNIXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O3S/c1-17(2)7-5-4-6-12-25-23(29)21-14-28(32(30,31)22-15-27(3)16-26-22)13-20(21)18-8-10-19(24)11-9-18/h8-11,15-17,20-21H,4-7,12-14H2,1-3H3,(H,25,29).
What are the key properties of 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide?
4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide has a molecular weight of 464.61 g/mol, XLogP of 3.30, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-N-(6-methylheptyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidine-3-carboxamide is sourced from PubChem (CID 90406929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).