ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C27H24ClF3N4O5 — CID 68787128

IUPACethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C27H24ClF3N4O5/c1-4-38-25(36)20-13-32-35(24(20)27(29,30)31)14-17-9-11-18(12-10-17)23-22(15(2)34-40-23)33-26(37)39-16(3)19-7-5-6-8-21(19)28/h5-13,16H,4,14H2,1-3H3,(H,33,37)
InChIKeyCONFQHJDXZFHGK-UHFFFAOYSA-N
MW576.96 g/mol
LogP7.05
Rot. Bonds8

About ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 68787128) has the molecular formula C27H24ClF3N4O5 and a molecular weight of 576.96 g/mol. Its IUPAC name is ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID68787128
Molecular FormulaC27H24ClF3N4O5
Molecular Weight576.96 g/mol
Exact Mass576.14
IUPAC Nameethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1C(F)(F)F
InChIInChI=1S/C27H24ClF3N4O5/c1-4-38-25(36)20-13-32-35(24(20)27(29,30)31)14-17-9-11-18(12-10-17)23-22(15(2)34-40-23)33-26(37)39-16(3)19-7-5-6-8-21(19)28/h5-13,16H,4,14H2,1-3H3,(H,33,37)
InChIKeyCONFQHJDXZFHGK-UHFFFAOYSA-N
XLogP7.05
TPSA108.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.96
LogP ≤ 57.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 68787128) is ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2ccc(-c3onc(C)c3NC(=O)OC(C)c3ccccc3Cl)cc2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is CONFQHJDXZFHGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClF3N4O5/c1-4-38-25(36)20-13-32-35(24(20)27(29,30)31)14-17-9-11-18(12-10-17)23-22(15(2)34-40-23)33-26(37)39-16(3)19-7-5-6-8-21(19)28/h5-13,16H,4,14H2,1-3H3,(H,33,37).
What are the key properties of ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 576.96 g/mol, XLogP of 7.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 68787128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).