methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate

C22H24F3N3O4 — CID 22893939

IUPACmethyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C22H24F3N3O4/c1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29)
InChIKeyDCLRGSZXSAGSQU-UHFFFAOYSA-N
MW451.45 g/mol
LogP5.10
Rot. Bonds5

About methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate

methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate (PubChem CID 22893939) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
PubChem CID22893939
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Namemethyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C22H24F3N3O4/c1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29)
InChIKeyDCLRGSZXSAGSQU-UHFFFAOYSA-N
XLogP5.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.45
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
1-(1-Methanesulfonylpiperidin-4-yl)-3-(4-trifluoromethoxyphenyl)urea
CID 25093353
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
1-Cyclohexyl-3-(4-methoxy-phenyl)-urea
CID 3397178
1-(4-(3-Morpholinopropoxy)phenyl)-3-phenylurea
CID 25014697
3-(1-Acetylpiperidin-4-yl)-1-[4-(trifluoromethoxy)phenyl]urea
CID 25093352
1-Cyclohexyl-3-[4-(trifluoromethoxy)phenyl]urea
CID 4799088
1-{(1R,2S)-2-[(S)-3-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-cyclohexyl}-3-(4-methoxy-phenyl)-urea
CID 11363006
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethyl)phenyl)urea
CID 25014776
1-(4-(3-Morpholinopropoxy)phenyl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 25015279
1-[1-(Cyclopropanecarbonyl)piperidin-4-yl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 45888834

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate (CID 22893939) is methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate is COC(=O)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.
What is the InChIKey of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is DCLRGSZXSAGSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-31-21(30)27-13-5-6-16(14-27)15-28(18-7-3-2-4-8-18)20(29)26-17-9-11-19(12-10-17)32-22(23,24)25/h2-4,7-12,16H,5-6,13-15H2,1H3,(H,26,29).
What are the key properties of methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 451.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 22893939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).