1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea

C14H17F4N3O — CID 77452274

IUPAC1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
SMILESCN1CCCC(NC(=O)Nc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17F4N3O/c1-21-4-2-3-11(8-21)19-13(22)20-12-6-9(14(16,17)18)5-10(15)7-12/h5-7,11H,2-4,8H2,1H3,(H2,19,20,22)
InChIKeyMHBKFBFSUJIBBZ-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.06
Rot. Bonds2

About 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea

1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea (PubChem CID 77452274) has the molecular formula C14H17F4N3O and a molecular weight of 319.30 g/mol. Its IUPAC name is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea.

Molecular Properties

Compound Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
PubChem CID77452274
Molecular FormulaC14H17F4N3O
Molecular Weight319.30 g/mol
Exact Mass319.13
IUPAC Name1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea
SMILESCN1CCCC(NC(=O)Nc2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C14H17F4N3O/c1-21-4-2-3-11(8-21)19-13(22)20-12-6-9(14(16,17)18)5-10(15)7-12/h5-7,11H,2-4,8H2,1H3,(H2,19,20,22)
InChIKeyMHBKFBFSUJIBBZ-UHFFFAOYSA-N
XLogP3.06
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-aminophenyl)-3-(1-methylpiperidin-3-yl)urea
CID 61222902
4-fluoro-3-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223434
1-[3-chloro-5-(trifluoromethyl)phenyl]-3-cyclobutylurea
CID 116699316
2-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223257
3-amino-2,5-difluoro-N-(1-methylpiperidin-3-yl)benzamide
CID 107120812
1-[(3S)-1-methylpiperidin-3-yl]-3-(4-phenyldiazenylphenyl)urea
CID 95354595
3-hydroxy-4-[(1-methylpiperidin-3-yl)carbamoylamino]benzoic acid
CID 61223435
1-[3,5-bis(trifluoromethyl)phenyl]-3-[1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]urea
CID 43970352
1-(1-acetylpyrrolidin-3-yl)-3-(3-bromo-5-fluorophenyl)urea
CID 75381103
1-[(3aS,6S,7aR)-3a-(3,4-dimethoxyphenyl)-1-(1-methylpiperidin-4-yl)-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 91071359
1-[(3aS,6R,7aS)-3a-(2-fluoro-3,4-dimethoxyphenyl)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-indol-6-yl]-3-[3-fluoro-5-(trifluoromethyl)phenyl]urea
CID 87979269
1-methyl-N-[3-(trifluoromethyl)phenyl]piperidine-3-carboxamide
CID 110860841

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea?
The IUPAC name of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea (CID 77452274) is 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea.
What is the SMILES notation for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea?
The canonical SMILES for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea is CN1CCCC(NC(=O)Nc2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea?
The InChIKey is MHBKFBFSUJIBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F4N3O/c1-21-4-2-3-11(8-21)19-13(22)20-12-6-9(14(16,17)18)5-10(15)7-12/h5-7,11H,2-4,8H2,1H3,(H2,19,20,22).
What are the key properties of 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea?
1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea has a molecular weight of 319.30 g/mol, XLogP of 3.06, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(1-methylpiperidin-3-yl)urea is sourced from PubChem (CID 77452274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).