3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline

C22H21ClF4N4O2S — CID 90405574

IUPAC3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
SMILESCn1cnc(S(=O)(=O)N2CC(CNc3ccc(C(F)(F)F)c(Cl)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-15(18(11-31)14-2-4-16(24)5-3-14)9-28-17-6-7-19(20(23)8-17)22(25,26)27/h2-8,12-13,15,18,28H,9-11H2,1H3
InChIKeyJFIDJDDSNREOCZ-UHFFFAOYSA-N
MW516.95 g/mol
LogP4.75
Rot. Bonds6

About 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline

3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline (PubChem CID 90405574) has the molecular formula C22H21ClF4N4O2S and a molecular weight of 516.95 g/mol. Its IUPAC name is 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
PubChem CID90405574
Molecular FormulaC22H21ClF4N4O2S
Molecular Weight516.95 g/mol
Exact Mass516.10
IUPAC Name3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
SMILESCn1cnc(S(=O)(=O)N2CC(CNc3ccc(C(F)(F)F)c(Cl)c3)C(c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-15(18(11-31)14-2-4-16(24)5-3-14)9-28-17-6-7-19(20(23)8-17)22(25,26)27/h2-8,12-13,15,18,28H,9-11H2,1H3
InChIKeyJFIDJDDSNREOCZ-UHFFFAOYSA-N
XLogP4.75
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.95
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline?
The IUPAC name of 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline (CID 90405574) is 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline.
What is the SMILES notation for 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline?
The canonical SMILES for 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline is Cn1cnc(S(=O)(=O)N2CC(CNc3ccc(C(F)(F)F)c(Cl)c3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline?
The InChIKey is JFIDJDDSNREOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF4N4O2S/c1-30-12-21(29-13-30)34(32,33)31-10-15(18(11-31)14-2-4-16(24)5-3-14)9-28-17-6-7-19(20(23)8-17)22(25,26)27/h2-8,12-13,15,18,28H,9-11H2,1H3.
What are the key properties of 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline?
3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline has a molecular weight of 516.95 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline is sourced from PubChem (CID 90405574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).