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

C23H30F3N3O3S — CID 69084505

IUPAC1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30F3N3O3S/c24-23(25,26)19-2-1-3-20(9-19)33(31,32)29-5-4-15(14-29)13-27-21(30)28-22-10-16-6-17(11-22)8-18(7-16)12-22/h1-3,9,15-18H,4-8,10-14H2,(H2,27,28,30)
InChIKeyGCHGJDLORGFMJA-UHFFFAOYSA-N
MW485.57 g/mol
LogP3.98
Rot. Bonds5

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

1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea (PubChem CID 69084505) has the molecular formula C23H30F3N3O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
PubChem CID69084505
Molecular FormulaC23H30F3N3O3S
Molecular Weight485.57 g/mol
Exact Mass485.20
IUPAC Name1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
SMILESO=C(NCC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H30F3N3O3S/c24-23(25,26)19-2-1-3-20(9-19)33(31,32)29-5-4-15(14-29)13-27-21(30)28-22-10-16-6-17(11-22)8-18(7-16)12-22/h1-3,9,15-18H,4-8,10-14H2,(H2,27,28,30)
InChIKeyGCHGJDLORGFMJA-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-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69083036
N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
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)-2-[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]acetamide
CID 69085659
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
1-(1-adamantyl)-3-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methyl]urea
CID 42633447
N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 76710604
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea (CID 69084505) is 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea is O=C(NCC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
The InChIKey is GCHGJDLORGFMJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N3O3S/c24-23(25,26)19-2-1-3-20(9-19)33(31,32)29-5-4-15(14-29)13-27-21(30)28-22-10-16-6-17(11-22)8-18(7-16)12-22/h1-3,9,15-18H,4-8,10-14H2,(H2,27,28,30).
What are the key properties of 1-(1-adamantyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea?
1-(1-adamantyl)-3-[[1-[3-(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-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 69084505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).