1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

C21H21F3N4O2S — CID 90404846

IUPAC1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-27-13-20(25-14-27)31(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-17-9-5-8-16(10-17)21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3
InChIKeyKPMMXLGUHRNCOE-UHFFFAOYSA-N
MW450.49 g/mol
LogP3.71
Rot. Bonds5

About 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine

1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (PubChem CID 90404846) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
PubChem CID90404846
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
SMILESCn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H21F3N4O2S/c1-27-13-20(25-14-27)31(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-17-9-5-8-16(10-17)21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3
InChIKeyKPMMXLGUHRNCOE-UHFFFAOYSA-N
XLogP3.71
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-(2-{[(1-methyl-1H-imidazol-5-yl)methyl](4-phenylphenyl)amino}ethyl)-N-[(2-methylphenyl)methyl]-1H-imidazole-4-sulfonamide
CID 23646363
US9656955, Example 652
CID 86295441
US9656955, Example 540
CID 86295651
US9656955, Example 351
CID 86295652
(3R,4S)-N-[(1R)-2,3-dihydro-1H-inden-1-yl]-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 145953294
N-[(1R)-1-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]-2,3-dimethylimidazole-4-sulfonamide
CID 59177040
US9656955, Example 327
CID 86296289
3-[[(3R,4S)-1-(1-methylimidazol-4-yl)sulfonyl-4-phenylpyrrolidin-3-yl]amino]benzonitrile
CID 86296489
4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine
CID 90404317
1-(1-methylimidazol-4-yl)sulfonyl-N-(3-methylphenyl)-4-phenylpyrrolidin-3-amine
CID 90404564
N-(3-chlorophenyl)-4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-amine
CID 90404585
N-[4-(4-fluorophenyl)-1-(1-methylimidazol-4-yl)sulfonylpyrrolidin-3-yl]-2-(trifluoromethyl)pyridin-4-amine
CID 90404732

Frequently Asked Questions

What is the IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The IUPAC name of 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine (CID 90404846) is 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine.
What is the SMILES notation for 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The canonical SMILES for 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is Cn1cnc(S(=O)(=O)N2CC(Nc3cccc(C(F)(F)F)c3)C(c3ccccc3)C2)c1.
What is the InChIKey of 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
The InChIKey is KPMMXLGUHRNCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4O2S/c1-27-13-20(25-14-27)31(29,30)28-11-18(15-6-3-2-4-7-15)19(12-28)26-17-9-5-8-16(10-17)21(22,23)24/h2-10,13-14,18-19,26H,11-12H2,1H3.
What are the key properties of 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine?
1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine has a molecular weight of 450.49 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylimidazol-4-yl)sulfonyl-4-phenyl-N-[3-(trifluoromethyl)phenyl]pyrrolidin-3-amine is sourced from PubChem (CID 90404846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).