ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate

C27H21F3N2O3 — CID 58829477

IUPACethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc2cn1
InChIInChI=1S/C27H21F3N2O3/c1-3-35-26(34)24-13-17-9-10-18(11-20(17)15-31-24)23-12-19(8-7-16(23)2)25(33)32-22-6-4-5-21(14-22)27(28,29)30/h4-15H,3H2,1-2H3,(H,32,33)
InChIKeyHKDLZSAVLNMRTR-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.66
Rot. Bonds5

About ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate

ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate (PubChem CID 58829477) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate
PubChem CID58829477
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Nameethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc2cn1
InChIInChI=1S/C27H21F3N2O3/c1-3-35-26(34)24-13-17-9-10-18(11-20(17)15-31-24)23-12-19(8-7-16(23)2)25(33)32-22-6-4-5-21(14-22)27(28,29)30/h4-15H,3H2,1-2H3,(H,32,33)
InChIKeyHKDLZSAVLNMRTR-UHFFFAOYSA-N
XLogP6.66
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate (CID 58829477) is ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate is CCOC(=O)c1cc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc2cn1.
What is the InChIKey of ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate?
The InChIKey is HKDLZSAVLNMRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-3-35-26(34)24-13-17-9-10-18(11-20(17)15-31-24)23-12-19(8-7-16(23)2)25(33)32-22-6-4-5-21(14-22)27(28,29)30/h4-15H,3H2,1-2H3,(H,32,33).
What are the key properties of ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate?
ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate has a molecular weight of 478.47 g/mol, XLogP of 6.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylate is sourced from PubChem (CID 58829477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).