1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid

C27H21F3N2O3 — CID 71268380

IUPAC1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc12
InChIInChI=1S/C27H21F3N2O3/c1-3-23-22-11-16(9-10-17(22)13-24(32-23)26(34)35)21-12-18(8-7-15(21)2)25(33)31-20-6-4-5-19(14-20)27(28,29)30/h4-14H,3H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyGBNOVQNLMDTXNQ-UHFFFAOYSA-N
MW478.47 g/mol
LogP6.74
Rot. Bonds5

About 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid

1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid (PubChem CID 71268380) has the molecular formula C27H21F3N2O3 and a molecular weight of 478.47 g/mol. Its IUPAC name is 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid
PubChem CID71268380
Molecular FormulaC27H21F3N2O3
Molecular Weight478.47 g/mol
Exact Mass478.15
IUPAC Name1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid
SMILESCCc1nc(C(=O)O)cc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc12
InChIInChI=1S/C27H21F3N2O3/c1-3-23-22-11-16(9-10-17(22)13-24(32-23)26(34)35)21-12-18(8-7-15(21)2)25(33)31-20-6-4-5-19(14-20)27(28,29)30/h4-14H,3H2,1-2H3,(H,31,33)(H,34,35)
InChIKeyGBNOVQNLMDTXNQ-UHFFFAOYSA-N
XLogP6.74
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid?
The IUPAC name of 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid (CID 71268380) is 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid.
What is the SMILES notation for 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid?
The canonical SMILES for 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid is CCc1nc(C(=O)O)cc2ccc(-c3cc(C(=O)Nc4cccc(C(F)(F)F)c4)ccc3C)cc12.
What is the InChIKey of 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid?
The InChIKey is GBNOVQNLMDTXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N2O3/c1-3-23-22-11-16(9-10-17(22)13-24(32-23)26(34)35)21-12-18(8-7-15(21)2)25(33)31-20-6-4-5-19(14-20)27(28,29)30/h4-14H,3H2,1-2H3,(H,31,33)(H,34,35).
What are the key properties of 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid?
1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid has a molecular weight of 478.47 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-7-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 71268380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).