N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid

C26H18F6N4O4 — CID 46902921

IUPACN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17F3N4O2.C2HF3O2/c1-14-9-10-15(22(32)29-17-6-4-5-16(12-17)24(25,26)27)11-21(14)30-23(33)19-13-28-31-20-8-3-2-7-18(19)20;3-2(4,5)1(6)7/h2-13H,1H3,(H,29,32)(H,30,33);(H,6,7)
InChIKeyXRRLZUTUEUNNIF-UHFFFAOYSA-N
MW564.44 g/mol
LogP6.09
Rot. Bonds4

About N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 46902921) has the molecular formula C26H18F6N4O4 and a molecular weight of 564.44 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID46902921
Molecular FormulaC26H18F6N4O4
Molecular Weight564.44 g/mol
Exact Mass564.12
IUPAC NameN-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnnc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H17F3N4O2.C2HF3O2/c1-14-9-10-15(22(32)29-17-6-4-5-16(12-17)24(25,26)27)11-21(14)30-23(33)19-13-28-31-20-8-3-2-7-18(19)20;3-2(4,5)1(6)7/h2-13H,1H3,(H,29,32)(H,30,33);(H,6,7)
InChIKeyXRRLZUTUEUNNIF-UHFFFAOYSA-N
XLogP6.09
TPSA121.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.44
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid (CID 46902921) is N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid is Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1NC(=O)c1cnnc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XRRLZUTUEUNNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4O2.C2HF3O2/c1-14-9-10-15(22(32)29-17-6-4-5-16(12-17)24(25,26)27)11-21(14)30-23(33)19-13-28-31-20-8-3-2-7-18(19)20;3-2(4,5)1(6)7/h2-13H,1H3,(H,29,32)(H,30,33);(H,6,7).
What are the key properties of N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 564.44 g/mol, XLogP of 6.09, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]cinnoline-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46902921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).