1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea

C21H23F4N3O3 — CID 87275446

IUPAC1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
SMILESCC(c1ccc(OC(F)(F)F)cc1)N1CCC(ONC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F4N3O3/c1-14(15-2-8-18(9-3-15)30-21(23,24)25)28-12-10-19(11-13-28)31-27-20(29)26-17-6-4-16(22)5-7-17/h2-9,14,19H,10-13H2,1H3,(H2,26,27,29)
InChIKeyBRYIPWXUJWKICV-UHFFFAOYSA-N
MW441.43 g/mol
LogP5.00
Rot. Bonds6

About 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea

1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea (PubChem CID 87275446) has the molecular formula C21H23F4N3O3 and a molecular weight of 441.43 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea.

Molecular Properties

Compound Name1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
PubChem CID87275446
Molecular FormulaC21H23F4N3O3
Molecular Weight441.43 g/mol
Exact Mass441.17
IUPAC Name1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
SMILESCC(c1ccc(OC(F)(F)F)cc1)N1CCC(ONC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C21H23F4N3O3/c1-14(15-2-8-18(9-3-15)30-21(23,24)25)28-12-10-19(11-13-28)31-27-20(29)26-17-6-4-16(22)5-7-17/h2-9,14,19H,10-13H2,1H3,(H2,26,27,29)
InChIKeyBRYIPWXUJWKICV-UHFFFAOYSA-N
XLogP5.00
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.43
LogP ≤ 55.00
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-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidine-4-carboxylic acid
CID 119907237
tert-butyl 4-[(4-fluorophenyl)carbamoylamino]oxypiperidine-1-carboxylate
CID 86652735
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347
1-(4-cyanophenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275486
1-[1-(azocan-1-ylsulfonyl)piperidin-4-yl]oxy-3-(4-fluorophenyl)urea
CID 44553624
1-[4-(4-propan-2-ylpiperazine-1-carbonyl)phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 24945759
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 111332468
1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxylic acid;hydrochloride
CID 119907916
1-(2-methylpropoxy)-3-[4-(trifluoromethoxy)phenyl]urea
CID 115752914
N-[4-[(S)-piperazin-1-yl-[4-(trifluoromethoxy)phenyl]methyl]phenyl]acetamide
CID 171291188
N-methyl-1-[1-oxo-1-[4-(trifluoromethoxy)anilino]propan-2-yl]piperidine-4-carboxamide
CID 42927395

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea?
The IUPAC name of 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea (CID 87275446) is 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea.
What is the SMILES notation for 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea?
The canonical SMILES for 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea is CC(c1ccc(OC(F)(F)F)cc1)N1CCC(ONC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea?
The InChIKey is BRYIPWXUJWKICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F4N3O3/c1-14(15-2-8-18(9-3-15)30-21(23,24)25)28-12-10-19(11-13-28)31-27-20(29)26-17-6-4-16(22)5-7-17/h2-9,14,19H,10-13H2,1H3,(H2,26,27,29).
What are the key properties of 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea?
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea has a molecular weight of 441.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea is sourced from PubChem (CID 87275446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).