ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate

C23H21Cl2F4N3O4 — CID 146425639

IUPACethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(C(=O)Nc2ncc(Cl)cc2F)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)C1
InChIInChI=1S/C23H21Cl2F4N3O4/c1-2-36-20(34)14-8-22(9-14,21(35)31-19-17(26)7-16(25)11-30-19)32(18(33)10-24)12-13-3-5-15(6-4-13)23(27,28)29/h3-7,11,14H,2,8-10,12H2,1H3,(H,30,31,35)
InChIKeyYBFKSIVVVGRKJG-UHFFFAOYSA-N
MW550.34 g/mol
LogP4.81
Rot. Bonds8

About ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate

ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate (PubChem CID 146425639) has the molecular formula C23H21Cl2F4N3O4 and a molecular weight of 550.34 g/mol. Its IUPAC name is ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
PubChem CID146425639
Molecular FormulaC23H21Cl2F4N3O4
Molecular Weight550.34 g/mol
Exact Mass549.08
IUPAC Nameethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(C(=O)Nc2ncc(Cl)cc2F)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)C1
InChIInChI=1S/C23H21Cl2F4N3O4/c1-2-36-20(34)14-8-22(9-14,21(35)31-19-17(26)7-16(25)11-30-19)32(18(33)10-24)12-13-3-5-15(6-4-13)23(27,28)29/h3-7,11,14H,2,8-10,12H2,1H3,(H,30,31,35)
InChIKeyYBFKSIVVVGRKJG-UHFFFAOYSA-N
XLogP4.81
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.34
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate (CID 146425639) is ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate is CCOC(=O)C1CC(C(=O)Nc2ncc(Cl)cc2F)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CCl)C1.
What is the InChIKey of ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
The InChIKey is YBFKSIVVVGRKJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F4N3O4/c1-2-36-20(34)14-8-22(9-14,21(35)31-19-17(26)7-16(25)11-30-19)32(18(33)10-24)12-13-3-5-15(6-4-13)23(27,28)29/h3-7,11,14H,2,8-10,12H2,1H3,(H,30,31,35).
What are the key properties of ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate?
ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate has a molecular weight of 550.34 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-chloroacetyl)-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-[(5-chloro-3-fluoro-2-pyridinyl)carbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 146425639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).