ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

C24H18F4N4O3 — CID 71565803

IUPACethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F
InChIInChI=1S/C24H18F4N4O3/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13/h3-10,12H,2,11H2,1H3,(H2,29,33)
InChIKeyYNXGXAIBAVEKMN-UHFFFAOYSA-N
MW486.43 g/mol
LogP4.58
Rot. Bonds6

About ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 71565803) has the molecular formula C24H18F4N4O3 and a molecular weight of 486.43 g/mol. Its IUPAC name is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID71565803
Molecular FormulaC24H18F4N4O3
Molecular Weight486.43 g/mol
Exact Mass486.13
IUPAC Nameethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F
InChIInChI=1S/C24H18F4N4O3/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13/h3-10,12H,2,11H2,1H3,(H2,29,33)
InChIKeyYNXGXAIBAVEKMN-UHFFFAOYSA-N
XLogP4.58
TPSA100.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.43
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 71565803) is ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(C(N)=O)nc3c2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is YNXGXAIBAVEKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O3/c1-2-35-23(34)18-12-32(31-21(18)24(26,27)28)11-13-3-8-16-17(14-4-6-15(25)7-5-14)10-20(22(29)33)30-19(16)9-13/h3-10,12H,2,11H2,1H3,(H2,29,33).
What are the key properties of ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 486.43 g/mol, XLogP of 4.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-carbamoyl-4-(4-fluorophenyl)quinolin-7-yl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71565803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).