N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide

C25H18F3N3O2 — CID 22057968

IUPACN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H18F3N3O2/c1-15-7-9-20(30-23(32)17-4-2-6-19(13-17)25(26,27)28)14-22(15)31-24(33)18-8-10-21-16(12-18)5-3-11-29-21/h2-14H,1H3,(H,30,32)(H,31,33)
InChIKeyMPBVMNIUVWBOBF-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.07
Rot. Bonds4

About N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide

N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide (PubChem CID 22057968) has the molecular formula C25H18F3N3O2 and a molecular weight of 449.43 g/mol. Its IUPAC name is N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide
PubChem CID22057968
Molecular FormulaC25H18F3N3O2
Molecular Weight449.43 g/mol
Exact Mass449.14
IUPAC NameN-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide
SMILESCc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2ncccc2c1
InChIInChI=1S/C25H18F3N3O2/c1-15-7-9-20(30-23(32)17-4-2-6-19(13-17)25(26,27)28)14-22(15)31-24(33)18-8-10-21-16(12-18)5-3-11-29-21/h2-14H,1H3,(H,30,32)(H,31,33)
InChIKeyMPBVMNIUVWBOBF-UHFFFAOYSA-N
XLogP6.07
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide?
The IUPAC name of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide (CID 22057968) is N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide.
What is the SMILES notation for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide?
The canonical SMILES for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1NC(=O)c1ccc2ncccc2c1.
What is the InChIKey of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide?
The InChIKey is MPBVMNIUVWBOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O2/c1-15-7-9-20(30-23(32)17-4-2-6-19(13-17)25(26,27)28)14-22(15)31-24(33)18-8-10-21-16(12-18)5-3-11-29-21/h2-14H,1H3,(H,30,32)(H,31,33).
What are the key properties of N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide?
N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide has a molecular weight of 449.43 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]quinoline-6-carboxamide is sourced from PubChem (CID 22057968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).