N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine

C22H25FN4O2S — CID 90406240

IUPACN-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNCc3ccccc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H25FN4O2S/c1-26-15-22(25-16-26)30(28,29)27-13-19(12-24-11-17-5-3-2-4-6-17)21(14-27)18-7-9-20(23)10-8-18/h2-10,15-16,19,21,24H,11-14H2,1H3/t19-,21+/m1/s1
InChIKeyIZGFESDIMWKXJO-CTNGQTDRSA-N
MW428.53 g/mol
LogP2.75
Rot. Bonds7

About N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine

N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine (PubChem CID 90406240) has the molecular formula C22H25FN4O2S and a molecular weight of 428.53 g/mol. Its IUPAC name is N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
PubChem CID90406240
Molecular FormulaC22H25FN4O2S
Molecular Weight428.53 g/mol
Exact Mass428.17
IUPAC NameN-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNCc3ccccc3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H25FN4O2S/c1-26-15-22(25-16-26)30(28,29)27-13-19(12-24-11-17-5-3-2-4-6-17)21(14-27)18-7-9-20(23)10-8-18/h2-10,15-16,19,21,24H,11-14H2,1H3/t19-,21+/m1/s1
InChIKeyIZGFESDIMWKXJO-CTNGQTDRSA-N
XLogP2.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine?
The IUPAC name of N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine (CID 90406240) is N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine is Cn1cnc(S(=O)(=O)N2C[C@@H](CNCc3ccccc3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine?
The InChIKey is IZGFESDIMWKXJO-CTNGQTDRSA-N. The full InChI is InChI=1S/C22H25FN4O2S/c1-26-15-22(25-16-26)30(28,29)27-13-19(12-24-11-17-5-3-2-4-6-17)21(14-27)18-7-9-20(23)10-8-18/h2-10,15-16,19,21,24H,11-14H2,1H3/t19-,21+/m1/s1.
What are the key properties of N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine?
N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine has a molecular weight of 428.53 g/mol, XLogP of 2.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanamine is sourced from PubChem (CID 90406240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).