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

C21H19ClF4N4O2S — CID 90405703

IUPACN-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3ccc(C(F)(F)F)c(Cl)c3)C(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)28-15-6-7-17(18(22)8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3
InChIKeyPCSVKHCSLWKVFR-UHFFFAOYSA-N
MW502.92 g/mol
LogP4.50
Rot. Bonds5

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

N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (PubChem CID 90405703) has the molecular formula C21H19ClF4N4O2S and a molecular weight of 502.92 g/mol. Its IUPAC name is N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
PubChem CID90405703
Molecular FormulaC21H19ClF4N4O2S
Molecular Weight502.92 g/mol
Exact Mass502.09
IUPAC NameN-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3ccc(C(F)(F)F)c(Cl)c3)C(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)28-15-6-7-17(18(22)8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3
InChIKeyPCSVKHCSLWKVFR-UHFFFAOYSA-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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Related Compounds

N-[4-chloro-3-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90406369
3-chloro-N-[[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90405574
3-chloro-N-[[(3S,4S)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]methyl]-4-(trifluoromethyl)aniline
CID 90405572
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732
(3R,4S)-N-[3,4-bis(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90407512
N-[(3S,4R)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-5-(trifluoromethyl)pyridin-3-amine
CID 90406985
4-(4-fluorophenyl)-N-[2-fluoro-3-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404739
N-(3-chloro-4-fluorophenyl)-4-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404157
(3R,4S)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 86298284
(3S,4R)-4-(4-fluorophenyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405469
N-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90405242
(3S,4R)-N-(3-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-amine
CID 90404978

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The IUPAC name of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine (CID 90405703) is N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine.
What is the SMILES notation for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The canonical SMILES for N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(Nc3ccc(C(F)(F)F)c(Cl)c3)C(c3ccc(F)cc3)C2)c1.
What is the InChIKey of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
The InChIKey is PCSVKHCSLWKVFR-UHFFFAOYSA-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)28-15-6-7-17(18(22)8-15)21(24,25)26/h2-8,11-12,16,19,28H,9-10H2,1H3.
What are the key properties of N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine?
N-[3-chloro-4-(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 N-[3-chloro-4-(trifluoromethyl)phenyl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine is sourced from PubChem (CID 90405703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).