N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide

C22H22F2N4O4S — CID 90404385

IUPACN-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](OCC(=O)Nc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F2N4O4S/c1-27-12-22(25-14-27)33(30,31)28-10-19(15-2-4-16(23)5-3-15)20(11-28)32-13-21(29)26-18-8-6-17(24)7-9-18/h2-9,12,14,19-20H,10-11,13H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChIKeyXLANJAYLVZRACQ-UXHICEINSA-N
MW476.51 g/mol
LogP2.51
Rot. Bonds7

About N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide

N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide (PubChem CID 90404385) has the molecular formula C22H22F2N4O4S and a molecular weight of 476.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide
PubChem CID90404385
Molecular FormulaC22H22F2N4O4S
Molecular Weight476.51 g/mol
Exact Mass476.13
IUPAC NameN-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide
SMILESCn1cnc(S(=O)(=O)N2C[C@H](OCC(=O)Nc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H22F2N4O4S/c1-27-12-22(25-14-27)33(30,31)28-10-19(15-2-4-16(23)5-3-15)20(11-28)32-13-21(29)26-18-8-6-17(24)7-9-18/h2-9,12,14,19-20H,10-11,13H2,1H3,(H,26,29)/t19-,20+/m1/s1
InChIKeyXLANJAYLVZRACQ-UXHICEINSA-N
XLogP2.51
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide (CID 90404385) is N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide is Cn1cnc(S(=O)(=O)N2C[C@H](OCC(=O)Nc3ccc(F)cc3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide?
The InChIKey is XLANJAYLVZRACQ-UXHICEINSA-N. The full InChI is InChI=1S/C22H22F2N4O4S/c1-27-12-22(25-14-27)33(30,31)28-10-19(15-2-4-16(23)5-3-15)20(11-28)32-13-21(29)26-18-8-6-17(24)7-9-18/h2-9,12,14,19-20H,10-11,13H2,1H3,(H,26,29)/t19-,20+/m1/s1.
What are the key properties of N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide?
N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide has a molecular weight of 476.51 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]oxyacetamide is sourced from PubChem (CID 90404385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).