1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

C18H24F3N3O4S — CID 58235361

IUPAC1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESO=C(NO[C@@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC1CCCCC1
InChIInChI=1S/C18H24F3N3O4S/c19-18(20,21)13-5-4-8-16(11-13)29(26,27)24-10-9-15(12-24)28-23-17(25)22-14-6-2-1-3-7-14/h4-5,8,11,14-15H,1-3,6-7,9-10,12H2,(H2,22,23,25)/t15-/m1/s1
InChIKeyDZSKLPKDGBCVJK-OAHLLOKOSA-N
MW435.47 g/mol
LogP3.03
Rot. Bonds5

About 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (PubChem CID 58235361) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
PubChem CID58235361
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESO=C(NO[C@@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC1CCCCC1
InChIInChI=1S/C18H24F3N3O4S/c19-18(20,21)13-5-4-8-16(11-13)29(26,27)24-10-9-15(12-24)28-23-17(25)22-14-6-2-1-3-7-14/h4-5,8,11,14-15H,1-3,6-7,9-10,12H2,(H2,22,23,25)/t15-/m1/s1
InChIKeyDZSKLPKDGBCVJK-OAHLLOKOSA-N
XLogP3.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.47
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
N-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxycyclopropanecarboxamide
CID 58235446
1-butyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 76710604
1-[3-(trifluoromethyl)phenyl]-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 141202562
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyacetic acid
CID 59820106
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
1-cyclohexyl-3-[3-(trifluoromethyl)phenyl]sulfonylurea
CID 154259938
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
2-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]ethanol
CID 115745003
methyl 2-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]sulfanylacetate
CID 99982698
1-(3-bromophenyl)sulfonyl-N-cyclohexylpyrrolidine-3-carboxamide
CID 175666701

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The IUPAC name of 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (CID 58235361) is 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.
What is the SMILES notation for 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The canonical SMILES for 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is O=C(NO[C@@H]1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1)NC1CCCCC1.
What is the InChIKey of 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The InChIKey is DZSKLPKDGBCVJK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H24F3N3O4S/c19-18(20,21)13-5-4-8-16(11-13)29(26,27)24-10-9-15(12-24)28-23-17(25)22-14-6-2-1-3-7-14/h4-5,8,11,14-15H,1-3,6-7,9-10,12H2,(H2,22,23,25)/t15-/m1/s1.
What are the key properties of 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea has a molecular weight of 435.47 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is sourced from PubChem (CID 58235361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).