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

C21H19F4N3O3S — CID 25008134

IUPACN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)ccc3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C21H19F4N3O3S/c1-11-8-15(16(22)10-18(11)28-32(3,30)31)12(2)26-20(29)14-4-6-17-13(9-14)5-7-19(27-17)21(23,24)25/h4-10,12,28H,1-3H3,(H,26,29)/t12-/m1/s1
InChIKeyBSRIKUMCUSLQHZ-GFCCVEGCSA-N
MW469.46 g/mol
LogP4.56
Rot. Bonds5

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

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide (PubChem CID 25008134) has the molecular formula C21H19F4N3O3S and a molecular weight of 469.46 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
PubChem CID25008134
Molecular FormulaC21H19F4N3O3S
Molecular Weight469.46 g/mol
Exact Mass469.11
IUPAC NameN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)ccc3c2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C21H19F4N3O3S/c1-11-8-15(16(22)10-18(11)28-32(3,30)31)12(2)26-20(29)14-4-6-17-13(9-14)5-7-19(27-17)21(23,24)25/h4-10,12,28H,1-3H3,(H,26,29)/t12-/m1/s1
InChIKeyBSRIKUMCUSLQHZ-GFCCVEGCSA-N
XLogP4.56
TPSA88.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-morpholin-4-ylquinoline-6-carboxamide
CID 66977995
N-[1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-(1-methylcyclopropyl)naphthalene-2-carboxamide
CID 66978096
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-6-[5-(trifluoromethyl)pyrazol-1-yl]naphthalene-2-carboxamide
CID 67105470
6-cyclopropyl-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]naphthalene-2-carboxamide
CID 25008478
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-(3-hydroxypropylamino)-2-(trifluoromethyl)quinazoline-6-carboxamide
CID 67105702
N-[(1S)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]-2-iodoethyl]-4-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 89318309
N-[(1R)-1-(4-amino-2-fluoro-5-methylphenyl)ethyl]-2-(1-methylcyclopropyl)quinoline-6-carboxamide
CID 143579748
N-[4-[(1R)-1-aminoethyl]-5-fluoro-2-methylphenyl]methanesulfonamide;4-(4-benzylpiperidin-1-yl)-N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinazoline-6-carboxamide;1-[4-(4-benzylpiperidin-1-yl)-2-(trifluoromethyl)quinazolin-6-yl]ethanone
CID 158699890
N-[1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-propan-2-ylquinoline-6-carboxamide
CID 74387260
N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 57433305
ethyl 4-[6-[1-[4-(ethylsulfonylamino)-2-fluoro-5-methylphenyl]ethylcarbamoyl]-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate
CID 69091041
N-[(1R)-1-[3,5-difluoro-4-(methanesulfonamido)phenyl]ethyl]-2-(1-methylcyclopropyl)quinoline-6-carboxamide
CID 66978035

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide (CID 25008134) is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide is Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(F)(F)F)ccc3c2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide?
The InChIKey is BSRIKUMCUSLQHZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C21H19F4N3O3S/c1-11-8-15(16(22)10-18(11)28-32(3,30)31)12(2)26-20(29)14-4-6-17-13(9-14)5-7-19(27-17)21(23,24)25/h4-10,12,28H,1-3H3,(H,26,29)/t12-/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide?
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide has a molecular weight of 469.46 g/mol, XLogP of 4.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide is sourced from PubChem (CID 25008134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).