1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea

C23H30F3N3O3S — CID 69083036

IUPAC1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30F3N3O3S/c24-23(25,26)19-1-3-20(4-2-19)33(31,32)29-6-5-15(14-29)13-27-21(30)28-22-10-16-7-17(11-22)9-18(8-16)12-22/h1-4,15-18H,5-14H2,(H2,27,28,30)
InChIKeyANCGLLVQDBFFOF-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.98
Rot. Bonds5

About 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea

1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea (PubChem CID 69083036) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
PubChem CID69083036
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC Name1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30F3N3O3S/c24-23(25,26)19-1-3-20(4-2-19)33(31,32)29-6-5-15(14-29)13-27-21(30)28-22-10-16-7-17(11-22)9-18(8-16)12-22/h1-4,15-18H,5-14H2,(H2,27,28,30)
InChIKeyANCGLLVQDBFFOF-UHFFFAOYSA-N
XLogP3.98
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69084505
N-(1-adamantyl)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea
CID 42633447
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
(2S)-N-(1-adamantyl)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanamide
CID 25479743
N-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146211846
1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea
CID 162586728
N-(1-adamantyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 2927302
N-methyl-1-[1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanamine
CID 119978068
1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidine-3-carboxylic acid
CID 63030803
N-(1-adamantyl)-2-[1-[2-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 69082798
(3S)-N-(1-adamantyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 27650304

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea (CID 69083036) is 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
The InChIKey is ANCGLLVQDBFFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c24-23(25,26)19-1-3-20(4-2-19)33(31,32)29-6-5-15(14-29)13-27-21(30)28-22-10-16-7-17(11-22)9-18(8-16)12-22/h1-4,15-18H,5-14H2,(H2,27,28,30).
What are the key properties of 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea has a molecular weight of 485.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 69083036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).