ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate

C24H24ClF4N3O4 — CID 146435166

IUPACethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(C)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(C=O)c2ncc(Cl)cc2F)C1
InChIInChI=1S/C24H24ClF4N3O4/c1-3-36-22(35)16-9-23(2,10-16)32(12-15-4-6-17(7-5-15)24(27,28)29)20(34)13-31(14-33)21-19(26)8-18(25)11-30-21/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3
InChIKeyKYDLBHBRWIEEOR-UHFFFAOYSA-N
MW529.92 g/mol
LogP4.62
Rot. Bonds9

About ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate

ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate (PubChem CID 146435166) has the molecular formula C24H24ClF4N3O4 and a molecular weight of 529.92 g/mol. Its IUPAC name is ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate
PubChem CID146435166
Molecular FormulaC24H24ClF4N3O4
Molecular Weight529.92 g/mol
Exact Mass529.14
IUPAC Nameethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(C)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(C=O)c2ncc(Cl)cc2F)C1
InChIInChI=1S/C24H24ClF4N3O4/c1-3-36-22(35)16-9-23(2,10-16)32(12-15-4-6-17(7-5-15)24(27,28)29)20(34)13-31(14-33)21-19(26)8-18(25)11-30-21/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3
InChIKeyKYDLBHBRWIEEOR-UHFFFAOYSA-N
XLogP4.62
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.92
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate?
The IUPAC name of ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate (CID 146435166) is ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate is CCOC(=O)C1CC(C)(N(Cc2ccc(C(F)(F)F)cc2)C(=O)CN(C=O)c2ncc(Cl)cc2F)C1.
What is the InChIKey of ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate?
The InChIKey is KYDLBHBRWIEEOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF4N3O4/c1-3-36-22(35)16-9-23(2,10-16)32(12-15-4-6-17(7-5-15)24(27,28)29)20(34)13-31(14-33)21-19(26)8-18(25)11-30-21/h4-8,11,14,16H,3,9-10,12-13H2,1-2H3.
What are the key properties of ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate?
ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate has a molecular weight of 529.92 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(5-chloro-3-fluoro-2-pyridinyl)-formylamino]acetyl]-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 146435166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).