1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

C19H20F3N3O5S — CID 58235347

IUPAC1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESCc1ccc(NC(=O)NO[C@H]2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C19H20F3N3O5S/c1-13-2-4-14(5-3-13)23-18(26)24-30-16-10-11-25(12-16)31(27,28)17-8-6-15(7-9-17)29-19(20,21)22/h2-9,16H,10-12H2,1H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyWHCGANKHZHJVRR-INIZCTEOSA-N
MW459.45 g/mol
LogP3.41
Rot. Bonds6

About 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea

1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (PubChem CID 58235347) has the molecular formula C19H20F3N3O5S and a molecular weight of 459.45 g/mol. Its IUPAC name is 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.

Molecular Properties

Compound Name1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
PubChem CID58235347
Molecular FormulaC19H20F3N3O5S
Molecular Weight459.45 g/mol
Exact Mass459.11
IUPAC Name1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
SMILESCc1ccc(NC(=O)NO[C@H]2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C19H20F3N3O5S/c1-13-2-4-14(5-3-13)23-18(26)24-30-16-10-11-25(12-16)31(27,28)17-8-6-15(7-9-17)29-19(20,21)22/h2-9,16H,10-12H2,1H3,(H2,23,24,26)/t16-/m0/s1
InChIKeyWHCGANKHZHJVRR-INIZCTEOSA-N
XLogP3.41
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.45
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275486
1-pyridin-2-yl-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 44553622
4-methyl-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001229
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 27508693
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
CID 87275446
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
(2R,4R)-2-(hydroxymethyl)-1-(4-methylphenyl)sulfonyl-N-[4-(trifluoromethoxy)phenyl]piperidine-4-carboxamide
CID 51001414
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613
3-methoxy-1-(4-methylphenyl)sulfonylpyrrolidine
CID 108781063
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The IUPAC name of 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea (CID 58235347) is 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea.
What is the SMILES notation for 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The canonical SMILES for 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is Cc1ccc(NC(=O)NO[C@H]2CCN(S(=O)(=O)c3ccc(OC(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
The InChIKey is WHCGANKHZHJVRR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F3N3O5S/c1-13-2-4-14(5-3-13)23-18(26)24-30-16-10-11-25(12-16)31(27,28)17-8-6-15(7-9-17)29-19(20,21)22/h2-9,16H,10-12H2,1H3,(H2,23,24,26)/t16-/m0/s1.
What are the key properties of 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea?
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea has a molecular weight of 459.45 g/mol, XLogP of 3.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea is sourced from PubChem (CID 58235347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).