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

C22H21ClF4N4O3S — CID 90406469

IUPAC4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNc3ccc(Cl)c(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21ClF4N4O3S/c1-30-12-21(29-13-30)35(32,33)31-10-15(18(11-31)14-2-4-16(24)5-3-14)9-28-17-6-7-19(23)20(8-17)34-22(25,26)27/h2-8,12-13,15,18,28H,9-11H2,1H3/t15-,18+/m1/s1
InChIKeyJEGYOBRUUSPGPY-QAPCUYQASA-N
MW532.95 g/mol
LogP4.63
Rot. Bonds7

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

4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline (PubChem CID 90406469) has the molecular formula C22H21ClF4N4O3S and a molecular weight of 532.95 g/mol. Its IUPAC name is 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline.

Molecular Properties

Compound Name4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
PubChem CID90406469
Molecular FormulaC22H21ClF4N4O3S
Molecular Weight532.95 g/mol
Exact Mass532.10
IUPAC Name4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline
SMILESCn1cnc(S(=O)(=O)N2C[C@@H](CNc3ccc(Cl)c(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C22H21ClF4N4O3S/c1-30-12-21(29-13-30)35(32,33)31-10-15(18(11-31)14-2-4-16(24)5-3-14)9-28-17-6-7-19(23)20(8-17)34-22(25,26)27/h2-8,12-13,15,18,28H,9-11H2,1H3/t15-,18+/m1/s1
InChIKeyJEGYOBRUUSPGPY-QAPCUYQASA-N
XLogP4.63
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.95
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
The IUPAC name of 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline (CID 90406469) is 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline.
What is the SMILES notation for 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
The canonical SMILES for 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline is Cn1cnc(S(=O)(=O)N2C[C@@H](CNc3ccc(Cl)c(OC(F)(F)F)c3)[C@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
The InChIKey is JEGYOBRUUSPGPY-QAPCUYQASA-N. The full InChI is InChI=1S/C22H21ClF4N4O3S/c1-30-12-21(29-13-30)35(32,33)31-10-15(18(11-31)14-2-4-16(24)5-3-14)9-28-17-6-7-19(23)20(8-17)34-22(25,26)27/h2-8,12-13,15,18,28H,9-11H2,1H3/t15-,18+/m1/s1.
What are the key properties of 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline?
4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline has a molecular weight of 532.95 g/mol, XLogP of 4.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[(3R,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-3-(trifluoromethoxy)aniline is sourced from PubChem (CID 90406469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).