1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea

C17H22F3N3O4S — CID 87275493

IUPAC1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESO=C(NCC1CC1)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3N3O4S/c18-17(19,20)13-2-1-3-15(10-13)28(25,26)23-8-6-14(7-9-23)27-22-16(24)21-11-12-4-5-12/h1-3,10,12,14H,4-9,11H2,(H2,21,22,24)
InChIKeyKFQAURPVHDBRQP-UHFFFAOYSA-N
MW421.44 g/mol
LogP2.50
Rot. Bonds6

About 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea

1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea (PubChem CID 87275493) has the molecular formula C17H22F3N3O4S and a molecular weight of 421.44 g/mol. Its IUPAC name is 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea.

Molecular Properties

Compound Name1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea
PubChem CID87275493
Molecular FormulaC17H22F3N3O4S
Molecular Weight421.44 g/mol
Exact Mass421.13
IUPAC Name1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea
SMILESO=C(NCC1CC1)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H22F3N3O4S/c18-17(19,20)13-2-1-3-15(10-13)28(25,26)23-8-6-14(7-9-23)27-22-16(24)21-11-12-4-5-12/h1-3,10,12,14H,4-9,11H2,(H2,21,22,24)
InChIKeyKFQAURPVHDBRQP-UHFFFAOYSA-N
XLogP2.50
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 52.50
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

N-tert-butyl-4-{[3-(trifluoromethyl)benzenesulfonamido]methyl}piperidine-1-carboxamide
CID 49684631
3-(3-Methoxypropyl)-1-{2-[1-(4-methylbenzenesulfonyl)piperidin-4-YL]ethyl}urea
CID 50822661
4-[cyclopropyl-[3-(trifluoromethyl)phenyl]sulfonylamino]-N-ethylpiperidine-1-carboxamide
CID 4193482
1-Cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
1-Ethyl-3-(1-(3-(trifluoromethyl)phenylsulfonyl)piperidin-4-yloxy)urea
CID 44553619
N-(cyclopropylmethyl)-2-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]acetamide
CID 46917448
(S)-1-ethyl-3-(1-(3-(trifluoromethyl)phenylsulfonyl)pyrrolidin-3-yloxy)urea
CID 58235348
1-cyclohexyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235361
1-ethyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235376
1-propyl-3-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235393
1-cyclohexyl-3-[(3S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235419
1-Cyclopropyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235423

Frequently Asked Questions

What is the IUPAC name of 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The IUPAC name of 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea (CID 87275493) is 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea.
What is the SMILES notation for 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The canonical SMILES for 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea is O=C(NCC1CC1)NOC1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
The InChIKey is KFQAURPVHDBRQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O4S/c18-17(19,20)13-2-1-3-15(10-13)28(25,26)23-8-6-14(7-9-23)27-22-16(24)21-11-12-4-5-12/h1-3,10,12,14H,4-9,11H2,(H2,21,22,24).
What are the key properties of 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea?
1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea has a molecular weight of 421.44 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclopropylmethyl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]oxyurea is sourced from PubChem (CID 87275493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).