[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

C20H17F3N4O5S — CID 32502846

IUPAC[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)14-1-2-15(16(9-14)27(30)31)26-6-3-12(4-7-26)19(29)32-11-17(28)25-18-13(10-24)5-8-33-18/h1-2,5,8-9,12H,3-4,6-7,11H2,(H,25,28)
InChIKeyBCTSCSBFCKMHBF-UHFFFAOYSA-N
MW482.44 g/mol
LogP3.95
Rot. Bonds6

About [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate

[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (PubChem CID 32502846) has the molecular formula C20H17F3N4O5S and a molecular weight of 482.44 g/mol. Its IUPAC name is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
PubChem CID32502846
Molecular FormulaC20H17F3N4O5S
Molecular Weight482.44 g/mol
Exact Mass482.09
IUPAC Name[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
SMILESN#Cc1ccsc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H17F3N4O5S/c21-20(22,23)14-1-2-15(16(9-14)27(30)31)26-6-3-12(4-7-26)19(29)32-11-17(28)25-18-13(10-24)5-8-33-18/h1-2,5,8-9,12H,3-4,6-7,11H2,(H,25,28)
InChIKeyBCTSCSBFCKMHBF-UHFFFAOYSA-N
XLogP3.95
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,3-dimethyl-2-oxobutyl) 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 7894519
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] cyclopropanecarboxylate
CID 3912539
[2-oxo-2-(1-phenylethylamino)ethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 46793284
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(thiophene-2-carbonyl)piperidine-4-carboxylate
CID 8697703
[2-[2-nitro-4-(trifluoromethyl)anilino]-2-oxoethyl] 1-methylsulfonylpiperidine-4-carboxylate
CID 16962250
N-(3-aminopropyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119406552
1-[2-nitro-4-(trifluoromethyl)phenyl]-N-(2-thiophen-2-ylethyl)piperidine-4-carboxamide
CID 26795651
N,N-diethyl-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 78777254
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
N-(4-methylphenyl)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 26577535
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxylate
CID 29331188

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate (CID 32502846) is [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is N#Cc1ccsc1NC(=O)COC(=O)C1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
The InChIKey is BCTSCSBFCKMHBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O5S/c21-20(22,23)14-1-2-15(16(9-14)27(30)31)26-6-3-12(4-7-26)19(29)32-11-17(28)25-18-13(10-24)5-8-33-18/h1-2,5,8-9,12H,3-4,6-7,11H2,(H,25,28).
What are the key properties of [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate?
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate has a molecular weight of 482.44 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] 1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 32502846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).