ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C23H23ClF6N2O2 — CID 11555273

IUPACethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C(C(N)c2cc(Cl)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C23H23ClF6N2O2/c1-3-16-11-18(20(31)12-7-14(23(28,29)30)9-15(24)8-12)17-10-13(22(25,26)27)5-6-19(17)32(16)21(33)34-4-2/h5-10,16,18,20H,3-4,11,31H2,1-2H3
InChIKeyWDIBXUIDFHQIOQ-UHFFFAOYSA-N
MW508.89 g/mol
LogP7.31
Rot. Bonds4

About ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 11555273) has the molecular formula C23H23ClF6N2O2 and a molecular weight of 508.89 g/mol. Its IUPAC name is ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID11555273
Molecular FormulaC23H23ClF6N2O2
Molecular Weight508.89 g/mol
Exact Mass508.14
IUPAC Nameethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2C(C(N)c2cc(Cl)cc(C(F)(F)F)c2)CC1CC
InChIInChI=1S/C23H23ClF6N2O2/c1-3-16-11-18(20(31)12-7-14(23(28,29)30)9-15(24)8-12)17-10-13(22(25,26)27)5-6-19(17)32(16)21(33)34-4-2/h5-10,16,18,20H,3-4,11,31H2,1-2H3
InChIKeyWDIBXUIDFHQIOQ-UHFFFAOYSA-N
XLogP7.31
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.89
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 11555273) is ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2C(C(N)c2cc(Cl)cc(C(F)(F)F)c2)CC1CC.
What is the InChIKey of ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WDIBXUIDFHQIOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF6N2O2/c1-3-16-11-18(20(31)12-7-14(23(28,29)30)9-15(24)8-12)17-10-13(22(25,26)27)5-6-19(17)32(16)21(33)34-4-2/h5-10,16,18,20H,3-4,11,31H2,1-2H3.
What are the key properties of ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 508.89 g/mol, XLogP of 7.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[amino-[3-chloro-5-(trifluoromethyl)phenyl]methyl]-2-ethyl-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 11555273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).