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

C21H21F3IN3O4 — CID 142085424

IUPACiodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
SMILESO=C(OI)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C21H21F3IN3O4/c22-21(23,24)31-18-10-8-16(9-11-18)26-19(29)28(17-6-2-1-3-7-17)14-15-5-4-12-27(13-15)20(30)32-25/h1-3,6-11,15H,4-5,12-14H2,(H,26,29)
InChIKeyAPBRZONADJWDJK-UHFFFAOYSA-N
MW563.31 g/mol
LogP5.82
Rot. Bonds5

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

iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate (PubChem CID 142085424) has the molecular formula C21H21F3IN3O4 and a molecular weight of 563.31 g/mol. Its IUPAC name is iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameiodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
PubChem CID142085424
Molecular FormulaC21H21F3IN3O4
Molecular Weight563.31 g/mol
Exact Mass563.05
IUPAC Nameiodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate
SMILESO=C(OI)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1
InChIInChI=1S/C21H21F3IN3O4/c22-21(23,24)31-18-10-8-16(9-11-18)26-19(29)28(17-6-2-1-3-7-17)14-15-5-4-12-27(13-15)20(30)32-25/h1-3,6-11,15H,4-5,12-14H2,(H,26,29)
InChIKeyAPBRZONADJWDJK-UHFFFAOYSA-N
XLogP5.82
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.31
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Trifluoromethoxyphenyl-3-(1-propionylpiperidine-4-yl)urea
CID 44142782
EC-5026
CID 91933845
1-Piperidinecarboxamide, N-(4-methoxyphenyl)-
CID 200753
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
1-(1-((4-Acetylpiperazin-1-yl)acetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780366
1-(1-(Trifluoroacetyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780367
1-(1-(Phenylsulfonyl)piperidin-4-yl)-3-(4-(trifluoromethoxy)phenyl)urea
CID 49780370

Frequently Asked Questions

What is the IUPAC name of iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate (CID 142085424) is iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate is O=C(OI)N1CCCC(CN(C(=O)Nc2ccc(OC(F)(F)F)cc2)c2ccccc2)C1.
What is the InChIKey of iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is APBRZONADJWDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3IN3O4/c22-21(23,24)31-18-10-8-16(9-11-18)26-19(29)28(17-6-2-1-3-7-17)14-15-5-4-12-27(13-15)20(30)32-25/h1-3,6-11,15H,4-5,12-14H2,(H,26,29).
What are the key properties of iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate?
iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 563.31 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 3-[[N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 142085424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).