1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea

C22H25F4N3O2 — CID 86960333

IUPAC1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
SMILESO=C(Nc1cccc(COCC(F)(F)C(F)F)c1)NC1CCCN(c2ccccc2)C1
InChIInChI=1S/C22H25F4N3O2/c23-20(24)22(25,26)15-31-14-16-6-4-7-17(12-16)27-21(30)28-18-8-5-11-29(13-18)19-9-2-1-3-10-19/h1-4,6-7,9-10,12,18,20H,5,8,11,13-15H2,(H2,27,28,30)
InChIKeyNDIIQMBDYNJSGS-UHFFFAOYSA-N
MW439.45 g/mol
LogP4.89
Rot. Bonds8

About 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea

1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea (PubChem CID 86960333) has the molecular formula C22H25F4N3O2 and a molecular weight of 439.45 g/mol. Its IUPAC name is 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea.

Molecular Properties

Compound Name1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
PubChem CID86960333
Molecular FormulaC22H25F4N3O2
Molecular Weight439.45 g/mol
Exact Mass439.19
IUPAC Name1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
SMILESO=C(Nc1cccc(COCC(F)(F)C(F)F)c1)NC1CCCN(c2ccccc2)C1
InChIInChI=1S/C22H25F4N3O2/c23-20(24)22(25,26)15-31-14-16-6-4-7-17(12-16)27-21(30)28-18-8-5-11-29(13-18)19-9-2-1-3-10-19/h1-4,6-7,9-10,12,18,20H,5,8,11,13-15H2,(H2,27,28,30)
InChIKeyNDIIQMBDYNJSGS-UHFFFAOYSA-N
XLogP4.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

3-methyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]pyrrolidine-1-carboxamide
CID 86877132
4-(hydroxymethyl)-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]piperidine-1-carboxamide
CID 51118830
1-(2-hydroxy-1-phenylethyl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 87003591
2,6-dimethyl-N-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]morpholine-4-carboxamide
CID 51118828
1-[5-oxo-1-(2-phenylcyclopropyl)pyrrolidin-3-yl]-3-[3-(2,2,2-trifluoroethoxymethyl)phenyl]urea
CID 166231289
[(3R)-1-phenylpiperidin-3-yl]carbamic acid
CID 89499357
N-methyl-3-[(1-phenylpyrrolidin-3-yl)carbamoylamino]benzamide
CID 56782101
1-[1-(2,5-dimethylphenyl)ethyl]-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea
CID 55770303
1-(3-methoxyphenyl)-3-[1-(1-methylpyrazol-4-yl)piperidin-3-yl]urea
CID 71992926
1-[2-(hydroxymethyl)cyclohexyl]-3-(1-phenylpiperidin-3-yl)urea
CID 111631043
3-[[3-(methoxymethyl)phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 66031036
(1-phenylpiperidin-3-yl)urea
CID 121416777

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
The IUPAC name of 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea (CID 86960333) is 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea.
What is the SMILES notation for 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
The canonical SMILES for 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea is O=C(Nc1cccc(COCC(F)(F)C(F)F)c1)NC1CCCN(c2ccccc2)C1.
What is the InChIKey of 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
The InChIKey is NDIIQMBDYNJSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F4N3O2/c23-20(24)22(25,26)15-31-14-16-6-4-7-17(12-16)27-21(30)28-18-8-5-11-29(13-18)19-9-2-1-3-10-19/h1-4,6-7,9-10,12,18,20H,5,8,11,13-15H2,(H2,27,28,30).
What are the key properties of 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea?
1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea has a molecular weight of 439.45 g/mol, XLogP of 4.89, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylpiperidin-3-yl)-3-[3-(2,2,3,3-tetrafluoropropoxymethyl)phenyl]urea is sourced from PubChem (CID 86960333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).