N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide

C26H19ClF4N2O2 — CID 162357631

IUPACN-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide
SMILESCc1ccc([C@@H](F)CNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)cnc3ccccc23)c(Cl)c1
InChIInChI=1S/C26H19ClF4N2O2/c1-15-9-10-18(20(27)11-15)21(28)13-33-25(34)24-19-7-2-3-8-22(19)32-14-23(24)35-17-6-4-5-16(12-17)26(29,30)31/h2-12,14,21H,13H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyTYCTWCHMYAQVJE-NRFANRHFSA-N
MW502.90 g/mol
LogP7.45
Rot. Bonds6

About N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide

N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide (PubChem CID 162357631) has the molecular formula C26H19ClF4N2O2 and a molecular weight of 502.90 g/mol. Its IUPAC name is N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide
PubChem CID162357631
Molecular FormulaC26H19ClF4N2O2
Molecular Weight502.90 g/mol
Exact Mass502.11
IUPAC NameN-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide
SMILESCc1ccc([C@@H](F)CNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)cnc3ccccc23)c(Cl)c1
InChIInChI=1S/C26H19ClF4N2O2/c1-15-9-10-18(20(27)11-15)21(28)13-33-25(34)24-19-7-2-3-8-22(19)32-14-23(24)35-17-6-4-5-16(12-17)26(29,30)31/h2-12,14,21H,13H2,1H3,(H,33,34)/t21-/m0/s1
InChIKeyTYCTWCHMYAQVJE-NRFANRHFSA-N
XLogP7.45
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.90
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxylate
CID 162357650
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
2-chloro-N-[2-(2,4-dimethylphenyl)ethyl]-5-[3-(trifluoromethyl)phenoxy]pyridine-4-carboxamide
CID 157036898
N-(6-methylnaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
CID 166859370
3-[3-(difluoromethyl)phenoxy]quinoline-4-carboxylic acid
CID 162357719
5-chloro-N-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]-3-methyl-1-phenylpyrazole-4-carboxamide
CID 60587132
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
N-[2-[3-(trifluoromethyl)phenoxy]ethyl]quinoxaline-2-carboxamide
CID 52655302
fluoro 6-[3-(trifluoromethyl)phenoxy]furo[3,2-b]pyridine-7-carboxylate
CID 162385403
2-chloro-1-propan-2-yl-4-[3-(trifluoromethyl)phenoxy]benzene
CID 163899955
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 7853960
4-methyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30349954

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide?
The IUPAC name of N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide (CID 162357631) is N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide.
What is the SMILES notation for N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide?
The canonical SMILES for N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide is Cc1ccc([C@@H](F)CNC(=O)c2c(Oc3cccc(C(F)(F)F)c3)cnc3ccccc23)c(Cl)c1.
What is the InChIKey of N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide?
The InChIKey is TYCTWCHMYAQVJE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H19ClF4N2O2/c1-15-9-10-18(20(27)11-15)21(28)13-33-25(34)24-19-7-2-3-8-22(19)32-14-23(24)35-17-6-4-5-16(12-17)26(29,30)31/h2-12,14,21H,13H2,1H3,(H,33,34)/t21-/m0/s1.
What are the key properties of N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide?
N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide has a molecular weight of 502.90 g/mol, XLogP of 7.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide is sourced from PubChem (CID 162357631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).