2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate

C20H20ClF3N2O4 — CID 46532323

IUPAC2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H20ClF3N2O4/c21-15-3-1-13(2-4-15)17-6-5-16(30-17)11-25-18(27)14-7-9-26(10-8-14)19(28)29-12-20(22,23)24/h1-6,14H,7-12H2,(H,25,27)
InChIKeyPZSVJILYGNIRMP-UHFFFAOYSA-N
MW444.84 g/mol
LogP4.63
Rot. Bonds5

About 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate (PubChem CID 46532323) has the molecular formula C20H20ClF3N2O4 and a molecular weight of 444.84 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
PubChem CID46532323
Molecular FormulaC20H20ClF3N2O4
Molecular Weight444.84 g/mol
Exact Mass444.11
IUPAC Name2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
SMILESO=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCN(C(=O)OCC(F)(F)F)CC1
InChIInChI=1S/C20H20ClF3N2O4/c21-15-3-1-13(2-4-15)17-6-5-16(30-17)11-25-18(27)14-7-9-26(10-8-14)19(28)29-12-20(22,23)24/h1-6,14H,7-12H2,(H,25,27)
InChIKeyPZSVJILYGNIRMP-UHFFFAOYSA-N
XLogP4.63
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.84
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,2,2-trifluoroethyl 4-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate
CID 24618821
(1R)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]cyclohex-3-ene-1-carboxamide
CID 40972536
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]cyclopropanecarboxamide
CID 36895021
2,2,2-trifluoroethyl 4-(1,3-benzodioxol-5-ylmethylcarbamoyl)piperidine-1-carboxylate
CID 17469999
2,2,2-trifluoroethyl 4-(ethylcarbamoyl)piperidine-1-carboxylate
CID 60706892
2,2,2-trifluoroethyl 4-[[4-(difluoromethoxy)phenyl]methylcarbamoyl]piperidine-1-carboxylate
CID 46532378
2,2,2-trifluoroethyl 4-[(2-chlorophenyl)carbamoyl]piperidine-1-carboxylate
CID 46680523
4-O-[2-(4-chloroanilino)-2-oxoethyl] 1-O-(2,2,2-trifluoroethyl) piperidine-1,4-dicarboxylate
CID 46681359
2,2,2-trifluoroethyl 4-(3,3-diphenylpropylcarbamoyl)piperidine-1-carboxylate
CID 46680385
N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-2-[4-(4-methoxybenzoyl)piperidin-1-yl]acetamide
CID 26042056
4-(4-acetylpiperazin-1-yl)-N-[[5-(4-chlorophenyl)furan-2-yl]methyl]-4-oxobutanamide
CID 9480365
2,2,2-trifluoroethyl 4-[[2-(4-chloroanilino)-2-oxoethyl]-methylcarbamoyl]piperidine-1-carboxylate
CID 18132716

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate (CID 46532323) is 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate is O=C(NCc1ccc(-c2ccc(Cl)cc2)o1)C1CCN(C(=O)OCC(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is PZSVJILYGNIRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N2O4/c21-15-3-1-13(2-4-15)17-6-5-16(30-17)11-25-18(27)14-7-9-26(10-8-14)19(28)29-12-20(22,23)24/h1-6,14H,7-12H2,(H,25,27).
What are the key properties of 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate?
2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 444.84 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 4-[[5-(4-chlorophenyl)furan-2-yl]methylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 46532323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).