ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate

C20H25ClF3N3O4 — CID 50898245

IUPACethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H25ClF3N3O4/c1-4-31-16(28)12-7-9-27(10-8-12)17(29)19(2,3)26-18(30)25-15-6-5-13(11-14(15)21)20(22,23)24/h5-6,11-12H,4,7-10H2,1-3H3,(H2,25,26,30)
InChIKeyFLLMXFQHYNUDRR-UHFFFAOYSA-N
MW463.88 g/mol
LogP4.06
Rot. Bonds5

About ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate (PubChem CID 50898245) has the molecular formula C20H25ClF3N3O4 and a molecular weight of 463.88 g/mol. Its IUPAC name is ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate
PubChem CID50898245
Molecular FormulaC20H25ClF3N3O4
Molecular Weight463.88 g/mol
Exact Mass463.15
IUPAC Nameethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1
InChIInChI=1S/C20H25ClF3N3O4/c1-4-31-16(28)12-7-9-27(10-8-12)17(29)19(2,3)26-18(30)25-15-6-5-13(11-14(15)21)20(22,23)24/h5-6,11-12H,4,7-10H2,1-3H3,(H2,25,26,30)
InChIKeyFLLMXFQHYNUDRR-UHFFFAOYSA-N
XLogP4.06
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.88
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate (CID 50898245) is ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C(C)(C)NC(=O)Nc2ccc(C(F)(F)F)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate?
The InChIKey is FLLMXFQHYNUDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClF3N3O4/c1-4-31-16(28)12-7-9-27(10-8-12)17(29)19(2,3)26-18(30)25-15-6-5-13(11-14(15)21)20(22,23)24/h5-6,11-12H,4,7-10H2,1-3H3,(H2,25,26,30).
What are the key properties of ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate has a molecular weight of 463.88 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2-chloro-4-(trifluoromethyl)phenyl]carbamoylamino]-2-methylpropanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 50898245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).