ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate

C17H22F3N3O3S — CID 47033315

IUPACethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccccc2SCC(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3O3S/c1-2-26-16(25)23-9-7-12(8-10-23)21-15(24)22-13-5-3-4-6-14(13)27-11-17(18,19)20/h3-6,12H,2,7-11H2,1H3,(H2,21,22,24)
InChIKeyAYVJZHUBFCPWLB-UHFFFAOYSA-N
MW405.44 g/mol
LogP4.08
Rot. Bonds5

About ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate

ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate (PubChem CID 47033315) has the molecular formula C17H22F3N3O3S and a molecular weight of 405.44 g/mol. Its IUPAC name is ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate
PubChem CID47033315
Molecular FormulaC17H22F3N3O3S
Molecular Weight405.44 g/mol
Exact Mass405.13
IUPAC Nameethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)Nc2ccccc2SCC(F)(F)F)CC1
InChIInChI=1S/C17H22F3N3O3S/c1-2-26-16(25)23-9-7-12(8-10-23)21-15(24)22-13-5-3-4-6-14(13)27-11-17(18,19)20/h3-6,12H,2,7-11H2,1H3,(H2,21,22,24)
InChIKeyAYVJZHUBFCPWLB-UHFFFAOYSA-N
XLogP4.08
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[[2-[methyl-[2-(2-methylsulfanylanilino)-2-oxoethyl]amino]acetyl]amino]piperidine-1-carboxylate
CID 8814953
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ethyl 4-[(2-hydroxyphenyl)carbamothioylamino]piperidine-1-carboxylate
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3-[2-[[1-(2-ethylbutanoyl)piperidin-4-yl]carbamoylamino]phenyl]sulfanylpropanamide
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ethyl 4-[(2-chlorophenyl)carbamothioylamino]piperidine-1-carboxylate
CID 3869393
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 4-[[2-(difluoromethylsulfanyl)benzoyl]amino]piperidine-1-carboxylate
CID 24644251
ethyl 4-[(1-benzylpiperidin-4-yl)carbamoylamino]piperidine-1-carboxylate
CID 55472237
ethyl 4-(3-phenylbutylcarbamoylamino)piperidine-1-carboxylate
CID 60614184
ethyl 4-[(2-chloro-6-fluorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 108896619
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[(3-chlorophenyl)carbamoylamino]piperidine-1-carboxylate
CID 17423931

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate (CID 47033315) is ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)Nc2ccccc2SCC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
The InChIKey is AYVJZHUBFCPWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3S/c1-2-26-16(25)23-9-7-12(8-10-23)21-15(24)22-13-5-3-4-6-14(13)27-11-17(18,19)20/h3-6,12H,2,7-11H2,1H3,(H2,21,22,24).
What are the key properties of ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate?
ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate has a molecular weight of 405.44 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]carbamoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 47033315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).