(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

C21H18ClF2N3O3S — CID 90408663

IUPAC(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCn1cnc(S(=O)(=O)N2C[C@H](C(=O)c3ccc(Cl)c(F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H18ClF2N3O3S/c1-26-11-20(25-12-26)31(29,30)27-9-16(13-2-5-15(23)6-3-13)17(10-27)21(28)14-4-7-18(22)19(24)8-14/h2-8,11-12,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeySVQXSPKLUQRVKA-SJORKVTESA-N
MW465.91 g/mol
LogP3.64
Rot. Bonds5

About (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone

(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (PubChem CID 90408663) has the molecular formula C21H18ClF2N3O3S and a molecular weight of 465.91 g/mol. Its IUPAC name is (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.

Molecular Properties

Compound Name(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
PubChem CID90408663
Molecular FormulaC21H18ClF2N3O3S
Molecular Weight465.91 g/mol
Exact Mass465.07
IUPAC Name(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone
SMILESCn1cnc(S(=O)(=O)N2C[C@H](C(=O)c3ccc(Cl)c(F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H18ClF2N3O3S/c1-26-11-20(25-12-26)31(29,30)27-9-16(13-2-5-15(23)6-3-13)17(10-27)21(28)14-4-7-18(22)19(24)8-14/h2-8,11-12,16-17H,9-10H2,1H3/t16-,17+/m1/s1
InChIKeySVQXSPKLUQRVKA-SJORKVTESA-N
XLogP3.64
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.91
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The IUPAC name of (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone (CID 90408663) is (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone.
What is the SMILES notation for (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The canonical SMILES for (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is Cn1cnc(S(=O)(=O)N2C[C@H](C(=O)c3ccc(Cl)c(F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
The InChIKey is SVQXSPKLUQRVKA-SJORKVTESA-N. The full InChI is InChI=1S/C21H18ClF2N3O3S/c1-26-11-20(25-12-26)31(29,30)27-9-16(13-2-5-15(23)6-3-13)17(10-27)21(28)14-4-7-18(22)19(24)8-14/h2-8,11-12,16-17H,9-10H2,1H3/t16-,17+/m1/s1.
What are the key properties of (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone?
(4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone has a molecular weight of 465.91 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-fluorophenyl)-[(3R,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methanone is sourced from PubChem (CID 90408663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).