(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

C21H19ClF4N4O2S — CID 86295651

IUPAC(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19ClF4N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-4-14(23)5-3-13)19(10-30)28-15-6-7-18(22)17(8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1
InChIKeyVSJNRQGUSYDZJE-APWZRJJASA-N
MW502.92 g/mol
LogP4.50
Rot. Bonds5

About (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine

(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 86295651) has the molecular formula C21H19ClF4N4O2S and a molecular weight of 502.92 g/mol. Its IUPAC name is (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID86295651
Molecular FormulaC21H19ClF4N4O2S
Molecular Weight502.92 g/mol
Exact Mass502.09
IUPAC Name(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1
InChIInChI=1S/C21H19ClF4N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-4-14(23)5-3-13)19(10-30)28-15-6-7-18(22)17(8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1
InChIKeyVSJNRQGUSYDZJE-APWZRJJASA-N
XLogP4.50
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.92
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 86295651) is (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2C[C@H](Nc3ccc(Cl)c(C(F)(F)F)c3)[C@@H](c3ccc(F)cc3)C2)c1.
What is the InChIKey of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is VSJNRQGUSYDZJE-APWZRJJASA-N. The full InChI is InChI=1S/C21H19ClF4N4O2S/c1-29-11-20(27-12-29)33(31,32)30-9-16(13-2-4-14(23)5-3-13)19(10-30)28-15-6-7-18(22)17(8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3/t16-,19+/m1/s1.
What are the key properties of (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
(3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine has a molecular weight of 502.92 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 86295651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).