2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

C22H21F4N3O — CID 56848083

IUPAC2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c(CN(C)C)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F4N3O/c1-13-17-8-7-15(22(24,25)26)10-18(17)28-19(12-29(2)3)20(13)21(30)27-11-14-5-4-6-16(23)9-14/h4-10H,11-12H2,1-3H3,(H,27,30)
InChIKeyAOHLCXCPNBFUBA-UHFFFAOYSA-N
MW419.42 g/mol
LogP4.69
Rot. Bonds5

About 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide

2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 56848083) has the molecular formula C22H21F4N3O and a molecular weight of 419.42 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID56848083
Molecular FormulaC22H21F4N3O
Molecular Weight419.42 g/mol
Exact Mass419.16
IUPAC Name2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCc1c(C(=O)NCc2cccc(F)c2)c(CN(C)C)nc2cc(C(F)(F)F)ccc12
InChIInChI=1S/C22H21F4N3O/c1-13-17-8-7-15(22(24,25)26)10-18(17)28-19(12-29(2)3)20(13)21(30)27-11-14-5-4-6-16(23)9-14/h4-10H,11-12H2,1-3H3,(H,27,30)
InChIKeyAOHLCXCPNBFUBA-UHFFFAOYSA-N
XLogP4.69
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methoxy-4-methyl-N-[(3-methylphenyl)methyl]-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56848338
7-cyano-2-ethyl-N-[(3-fluorophenyl)methyl]-4-methylquinoline-3-carboxamide
CID 56848129
N-[(3-fluoro-2-methoxyphenyl)methyl]-2-methoxy-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide
CID 56847737
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-8-hydroxy-4-methylquinoline-3-carboxamide
CID 67133504
2-ethylsulfanyl-N-[(3-fluorophenyl)methyl]-6-hydroxy-4-methylquinoline-3-carboxamide
CID 67133503
2-ethylsulfanyl-N-[(4-fluorophenyl)methyl]-4-methyl-6-(trifluoromethyl)quinoline-3-carboxamide
CID 67134021
5-(dimethylamino)-2-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]-1,8-naphthyridine-3-carboxamide
CID 66745542
2-N,6-N-bis[(3-fluorophenyl)methyl]pyridine-2,6-dicarboxamide
CID 20929906
N-[(3-fluorophenyl)methyl]-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 43583060
4-(dimethylamino)-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 27515025
2-[3-(trifluoromethyl)phenyl]-N-[[3-(trifluoromethyl)phenyl]methyl]acetamide
CID 26241577
1-(4-fluorophenyl)-3,5-dimethyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 25492307

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide (CID 56848083) is 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is Cc1c(C(=O)NCc2cccc(F)c2)c(CN(C)C)nc2cc(C(F)(F)F)ccc12.
What is the InChIKey of 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is AOHLCXCPNBFUBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O/c1-13-17-8-7-15(22(24,25)26)10-18(17)28-19(12-29(2)3)20(13)21(30)27-11-14-5-4-6-16(23)9-14/h4-10H,11-12H2,1-3H3,(H,27,30).
What are the key properties of 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide?
2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 419.42 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-N-[(3-fluorophenyl)methyl]-4-methyl-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 56848083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).