N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine

C18H25FN4O2S — CID 90406385

IUPACN-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H25FN4O2S/c1-3-8-20-9-15-10-23(26(24,25)18-12-22(2)13-21-18)11-17(15)14-4-6-16(19)7-5-14/h4-7,12-13,15,17,20H,3,8-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyOSRVLFQRRGNFDC-WBVHZDCISA-N
MW380.49 g/mol
LogP1.96
Rot. Bonds7

About N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine

N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine (PubChem CID 90406385) has the molecular formula C18H25FN4O2S and a molecular weight of 380.49 g/mol. Its IUPAC name is N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
PubChem CID90406385
Molecular FormulaC18H25FN4O2S
Molecular Weight380.49 g/mol
Exact Mass380.17
IUPAC NameN-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine
SMILESCCCNC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H25FN4O2S/c1-3-8-20-9-15-10-23(26(24,25)18-12-22(2)13-21-18)11-17(15)14-4-6-16(19)7-5-14/h4-7,12-13,15,17,20H,3,8-11H2,1-2H3/t15-,17+/m1/s1
InChIKeyOSRVLFQRRGNFDC-WBVHZDCISA-N
XLogP1.96
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 51.96
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

2-ethoxy-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]ethanamine
CID 90406632
[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanol
CID 90405657
(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-ol
CID 90405464
N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-methylaniline
CID 90405704
N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethyl)aniline
CID 90405768
2-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90404723
3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90405574
3-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90405572
2,2,2-trifluoro-N-[2-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyethyl]ethanamine
CID 90405099
4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
CID 90406469
methyl 2-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405786
methyl 2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetate
CID 90405783

Frequently Asked Questions

What is the IUPAC name of N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine (CID 90406385) is N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine is CCCNC[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine?
The InChIKey is OSRVLFQRRGNFDC-WBVHZDCISA-N. The full InChI is InChI=1S/C18H25FN4O2S/c1-3-8-20-9-15-10-23(26(24,25)18-12-22(2)13-21-18)11-17(15)14-4-6-16(19)7-5-14/h4-7,12-13,15,17,20H,3,8-11H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine?
N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine has a molecular weight of 380.49 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 90406385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).