N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide

C22H21ClFN3O2 — CID 50842217

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
SMILESCc1ccc2c(C(=O)NCc3ccc(F)cc3Cl)cc(NC(=O)C(C)C)cc2n1
InChIInChI=1S/C22H21ClFN3O2/c1-12(2)21(28)27-16-9-18(17-7-4-13(3)26-20(17)10-16)22(29)25-11-14-5-6-15(24)8-19(14)23/h4-10,12H,11H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyVQKOVUODCBDXSM-UHFFFAOYSA-N
MW413.88 g/mol
LogP4.86
Rot. Bonds5

About N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide

N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide (PubChem CID 50842217) has the molecular formula C22H21ClFN3O2 and a molecular weight of 413.88 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
PubChem CID50842217
Molecular FormulaC22H21ClFN3O2
Molecular Weight413.88 g/mol
Exact Mass413.13
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
SMILESCc1ccc2c(C(=O)NCc3ccc(F)cc3Cl)cc(NC(=O)C(C)C)cc2n1
InChIInChI=1S/C22H21ClFN3O2/c1-12(2)21(28)27-16-9-18(17-7-4-13(3)26-20(17)10-16)22(29)25-11-14-5-6-15(24)8-19(14)23/h4-10,12H,11H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyVQKOVUODCBDXSM-UHFFFAOYSA-N
XLogP4.86
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.88
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
CID 50842551
N-[(3-bromophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide
CID 50842284
N-[(3-acetamidophenyl)methyl]-7-fluoro-2-methylquinoline-4-carboxamide
CID 39575257
7-acetamido-N-(2-methoxyethyl)-2-methylquinoline-5-carboxamide
CID 50842476
7-fluoro-2-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]quinoline-4-carboxamide
CID 131917230
7-(cyclobutanecarbonylamino)-2-methyl-N-(2-methylpropyl)quinoline-5-carboxamide
CID 53137977
2-(2-chloro-4-fluorophenyl)-N-[(4-chloro-2-fluorophenyl)methyl]acetamide
CID 166226023
7-acetamido-2-methyl-N-[(1S)-1-phenylethyl]quinoline-5-carboxamide
CID 95093769
N-(6-fluoro-2-methylquinolin-4-yl)-2-methylpropanamide
CID 39850982
N-(2-chloro-4-fluorophenyl)-2-methylquinoline-4-carboxamide
CID 26364307
1-acetamidopropan-2-yl 7-fluoro-2-methylquinoline-4-carboxylate
CID 75518650
1-(4-acetylphenyl)-3-[(2-chloro-4-fluorophenyl)methyl]urea
CID 71556387

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide (CID 50842217) is N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide is Cc1ccc2c(C(=O)NCc3ccc(F)cc3Cl)cc(NC(=O)C(C)C)cc2n1.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
The InChIKey is VQKOVUODCBDXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFN3O2/c1-12(2)21(28)27-16-9-18(17-7-4-13(3)26-20(17)10-16)22(29)25-11-14-5-6-15(24)8-19(14)23/h4-10,12H,11H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide?
N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide has a molecular weight of 413.88 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-2-methyl-7-(2-methylpropanoylamino)quinoline-5-carboxamide is sourced from PubChem (CID 50842217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).