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

C18H24F3N3O4S — CID 58235419

IUPAC1-cyclohexyl-3-[(3S)-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-/m0/s1
InChIKeyDZSKLPKDGBCVJK-HNNXBMFYSA-N
MW435.47 g/mol
LogP3.03
Rot. Bonds5

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

1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (PubChem CID 58235419) has the molecular formula C18H24F3N3O4S and a molecular weight of 435.47 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
PubChem CID58235419
Molecular FormulaC18H24F3N3O4S
Molecular Weight435.47 g/mol
Exact Mass435.14
IUPAC Name1-cyclohexyl-3-[(3S)-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-/m0/s1
InChIKeyDZSKLPKDGBCVJK-HNNXBMFYSA-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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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The IUPAC name of 1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (CID 58235419) is 1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.
What is the SMILES notation for 1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The canonical SMILES for 1-cyclohexyl-3-[(3S)-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-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The InChIKey is DZSKLPKDGBCVJK-HNNXBMFYSA-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-/m0/s1.
What are the key properties of 1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
1-cyclohexyl-3-[(3S)-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-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is sourced from PubChem (CID 58235419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).