1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea

C23H28F3N3O3S — CID 162586728

IUPAC1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC12CC3CC4CC(C1)C432
InChIInChI=1S/C23H28F3N3O3S/c24-23(25,26)15-4-1-5-19(9-15)33(31,32)29-6-2-3-14(13-29)12-27-20(30)28-21-10-17-7-16-8-18(11-21)22(16,17)21/h1,4-5,9,14,16-18H,2-3,6-8,10-13H2,(H2,27,28,30)
InChIKeyGUEOHOZZOTVJOH-UHFFFAOYSA-N
MW483.56 g/mol
LogP3.59
Rot. Bonds5

About 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea

1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea (PubChem CID 162586728) has the molecular formula C23H28F3N3O3S and a molecular weight of 483.56 g/mol. Its IUPAC name is 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea
PubChem CID162586728
Molecular FormulaC23H28F3N3O3S
Molecular Weight483.56 g/mol
Exact Mass483.18
IUPAC Name1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea
SMILESO=C(NCC1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC12CC3CC4CC(C1)C432
InChIInChI=1S/C23H28F3N3O3S/c24-23(25,26)15-4-1-5-19(9-15)33(31,32)29-6-2-3-14(13-29)12-27-20(30)28-21-10-17-7-16-8-18(11-21)22(16,17)21/h1,4-5,9,14,16-18H,2-3,6-8,10-13H2,(H2,27,28,30)
InChIKeyGUEOHOZZOTVJOH-UHFFFAOYSA-N
XLogP3.59
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.56
LogP ≤ 53.59
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-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]adamantane-1-carboxamide
CID 42634341
1-(1-adamantyl)-3-[[1-[4-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]methyl]urea
CID 69083036
1-(benzenesulfonyl)-N-[[3-(trifluoromethyl)phenyl]methyl]piperidine-3-carboxamide
CID 74645148
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]imidazo[4,5-b]pyridine
CID 91904194
pyrrolidin-1-yl-[1-[[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]triazol-4-yl]methanone
CID 25290515
1-[(3-hydroxycyclohexyl)methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 111503910
N-(cyclopropylmethyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-amine;hydrochloride
CID 119987428
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
3-bromo-5-(2-chlorophenyl)-N-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066799

Frequently Asked Questions

What is the IUPAC name of 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea?
The IUPAC name of 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea (CID 162586728) is 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea?
The canonical SMILES for 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea is O=C(NCC1CCCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC12CC3CC4CC(C1)C432.
What is the InChIKey of 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea?
The InChIKey is GUEOHOZZOTVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N3O3S/c24-23(25,26)15-4-1-5-19(9-15)33(31,32)29-6-2-3-14(13-29)12-27-20(30)28-21-10-17-7-16-8-18(11-21)22(16,17)21/h1,4-5,9,14,16-18H,2-3,6-8,10-13H2,(H2,27,28,30).
What are the key properties of 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea?
1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea has a molecular weight of 483.56 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-tetracyclo[3.3.1.03,9.07,9]nonanyl)-3-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methyl]urea is sourced from PubChem (CID 162586728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).