N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide

C23H22ClF3N2O2 — CID 57433305

IUPACN-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3nc(C(C)(C)C(F)(F)F)ccc3c2)c(Cl)cc1O
InChIInChI=1S/C23H22ClF3N2O2/c1-12-9-16(17(24)11-19(12)30)13(2)28-21(31)15-5-7-18-14(10-15)6-8-20(29-18)22(3,4)23(25,26)27/h5-11,13,30H,1-4H3,(H,28,31)/t13-/m1/s1
InChIKeyBLHXKHNKTFVCFE-CYBMUJFWSA-N
MW450.89 g/mol
LogP6.23
Rot. Bonds4

About N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide

N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide (PubChem CID 57433305) has the molecular formula C23H22ClF3N2O2 and a molecular weight of 450.89 g/mol. Its IUPAC name is N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
PubChem CID57433305
Molecular FormulaC23H22ClF3N2O2
Molecular Weight450.89 g/mol
Exact Mass450.13
IUPAC NameN-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)c2ccc3nc(C(C)(C)C(F)(F)F)ccc3c2)c(Cl)cc1O
InChIInChI=1S/C23H22ClF3N2O2/c1-12-9-16(17(24)11-19(12)30)13(2)28-21(31)15-5-7-18-14(10-15)6-8-20(29-18)22(3,4)23(25,26)27/h5-11,13,30H,1-4H3,(H,28,31)/t13-/m1/s1
InChIKeyBLHXKHNKTFVCFE-CYBMUJFWSA-N
XLogP6.23
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.89
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946763
N-[1-[1-(2-hydroxy-2-methylpropyl)-5-methylpyrazol-4-yl]ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide
CID 24946589
2-[5-methyl-4-[1-[[2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carbonyl]amino]ethyl]pyrazol-1-yl]acetic acid
CID 67181242
N-[(1S)-1-(5-chloro-1-methylpyrazol-4-yl)ethyl]-2-(1,1,2,2,2-pentafluoroethyl)quinoline-6-carboxamide
CID 59544185
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-2-(trifluoromethyl)quinoline-6-carboxamide
CID 25008134
N-[1-(2-chlorophenyl)ethyl]-3-hydroxy-4-methylbenzamide
CID 60701286
N-[(1R)-1-(2H-benzotriazol-5-yl)ethyl]-2-tert-butylquinoline-6-carboxamide
CID 24794649
N-[(1R)-1-(4-amino-2-fluoro-5-methylphenyl)ethyl]-2-(1-methylcyclopropyl)quinoline-6-carboxamide
CID 143579748
3-chloro-4-hydroxy-N-[1-(2-methylphenyl)ethyl]benzamide
CID 18111876
2,6-dichloro-N-[1-(2,4-dichlorophenyl)ethyl]pyridine-4-carboxamide
CID 43235797
N-[(1R)-1-(1,5-dimethylpyrazol-4-yl)ethyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]naphthalene-2-carboxamide
CID 59544180
N-[(1R)-1-(2,4-dichlorophenyl)ethyl]-4-methylsulfonylbenzamide
CID 9441444

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?
The IUPAC name of N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide (CID 57433305) is N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide is Cc1cc([C@@H](C)NC(=O)c2ccc3nc(C(C)(C)C(F)(F)F)ccc3c2)c(Cl)cc1O.
What is the InChIKey of N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?
The InChIKey is BLHXKHNKTFVCFE-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H22ClF3N2O2/c1-12-9-16(17(24)11-19(12)30)13(2)28-21(31)15-5-7-18-14(10-15)6-8-20(29-18)22(3,4)23(25,26)27/h5-11,13,30H,1-4H3,(H,28,31)/t13-/m1/s1.
What are the key properties of N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide?
N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide has a molecular weight of 450.89 g/mol, XLogP of 6.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2-chloro-4-hydroxy-5-methylphenyl)ethyl]-2-(1,1,1-trifluoro-2-methylpropan-2-yl)quinoline-6-carboxamide is sourced from PubChem (CID 57433305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).