N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide

C22H20F5N3O — CID 67105726

IUPACN-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCNc1cc(F)c([C@@H](C)NC(=O)c2cnc3cc(C(F)(F)F)c(F)cc3c2)cc1C
InChIInChI=1S/C22H20F5N3O/c1-4-28-19-9-17(23)15(5-11(19)2)12(3)30-21(31)14-6-13-7-18(24)16(22(25,26)27)8-20(13)29-10-14/h5-10,12,28H,4H2,1-3H3,(H,30,31)/t12-/m1/s1
InChIKeyQQCJSGFZRJJBPL-GFCCVEGCSA-N
MW437.41 g/mol
LogP5.76
Rot. Bonds5

About N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide

N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide (PubChem CID 67105726) has the molecular formula C22H20F5N3O and a molecular weight of 437.41 g/mol. Its IUPAC name is N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide
PubChem CID67105726
Molecular FormulaC22H20F5N3O
Molecular Weight437.41 g/mol
Exact Mass437.15
IUPAC NameN-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide
SMILESCCNc1cc(F)c([C@@H](C)NC(=O)c2cnc3cc(C(F)(F)F)c(F)cc3c2)cc1C
InChIInChI=1S/C22H20F5N3O/c1-4-28-19-9-17(23)15(5-11(19)2)12(3)30-21(31)14-6-13-7-18(24)16(22(25,26)27)8-20(13)29-10-14/h5-10,12,28H,4H2,1-3H3,(H,30,31)/t12-/m1/s1
InChIKeyQQCJSGFZRJJBPL-GFCCVEGCSA-N
XLogP5.76
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.41
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide?
The IUPAC name of N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide (CID 67105726) is N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide.
What is the SMILES notation for N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide?
The canonical SMILES for N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide is CCNc1cc(F)c([C@@H](C)NC(=O)c2cnc3cc(C(F)(F)F)c(F)cc3c2)cc1C.
What is the InChIKey of N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide?
The InChIKey is QQCJSGFZRJJBPL-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H20F5N3O/c1-4-28-19-9-17(23)15(5-11(19)2)12(3)30-21(31)14-6-13-7-18(24)16(22(25,26)27)8-20(13)29-10-14/h5-10,12,28H,4H2,1-3H3,(H,30,31)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide?
N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide has a molecular weight of 437.41 g/mol, XLogP of 5.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[4-(ethylamino)-2-fluoro-5-methylphenyl]ethyl]-6-fluoro-7-(trifluoromethyl)quinoline-3-carboxamide is sourced from PubChem (CID 67105726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).