1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea

C22H27F3N4O3S — CID 146211309

IUPAC1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1
InChIInChI=1S/C22H27F3N4O3S/c1-2-27-21(30)29(15-16-3-5-18(6-4-16)22(23,24)25)19-7-9-20(10-8-19)33(31,32)28-12-11-17(13-26)14-28/h3-10,17H,2,11-15,26H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeyQYAUZXSRTBGSQF-QGZVFWFLSA-N
MW484.54 g/mol
LogP3.41
Rot. Bonds7

About 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea

1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 146211309) has the molecular formula C22H27F3N4O3S and a molecular weight of 484.54 g/mol. Its IUPAC name is 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
PubChem CID146211309
Molecular FormulaC22H27F3N4O3S
Molecular Weight484.54 g/mol
Exact Mass484.18
IUPAC Name1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
SMILESCCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1
InChIInChI=1S/C22H27F3N4O3S/c1-2-27-21(30)29(15-16-3-5-18(6-4-16)22(23,24)25)19-7-9-20(10-8-19)33(31,32)28-12-11-17(13-26)14-28/h3-10,17H,2,11-15,26H2,1H3,(H,27,30)/t17-/m1/s1
InChIKeyQYAUZXSRTBGSQF-QGZVFWFLSA-N
XLogP3.41
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.54
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(4-ethylphenyl)sulfonylpyrrolidin-3-yl]methanamine
CID 55030896
N-[[(3R)-1-[4-[2-hydroxyethyl-[[4-(trifluoromethyl)phenyl]methyl]amino]phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211192
N-[2-(dimethylamino)-2-oxoethyl]-2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146210908
2-[4-[(3R)-3-[(ethenylsulfonylamino)methyl]pyrrolidin-1-yl]sulfonylphenyl]-N-(3-hydroxypropyl)-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 146211053
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69083036
1-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295695
1-(4-fluorophenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxamide
CID 27052613
1-(4-methylphenyl)sulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594170

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea (CID 146211309) is 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is CCNC(=O)N(Cc1ccc(C(F)(F)F)cc1)c1ccc(S(=O)(=O)N2CC[C@H](CN)C2)cc1.
What is the InChIKey of 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is QYAUZXSRTBGSQF-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H27F3N4O3S/c1-2-27-21(30)29(15-16-3-5-18(6-4-16)22(23,24)25)19-7-9-20(10-8-19)33(31,32)28-12-11-17(13-26)14-28/h3-10,17H,2,11-15,26H2,1H3,(H,27,30)/t17-/m1/s1.
What are the key properties of 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea?
1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 484.54 g/mol, XLogP of 3.41, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]sulfonylphenyl]-3-ethyl-1-[[4-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 146211309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).