N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

C24H19Cl2F4N3O2 — CID 162357587

IUPACN-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESO=C(NCC(F)c1ccc(Cl)cc1Cl)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1CCCC2
InChIInChI=1S/C24H19Cl2F4N3O2/c25-14-8-9-16(18(26)11-14)19(27)12-31-22(34)21-17-6-1-2-7-20(17)32-33-23(21)35-15-5-3-4-13(10-15)24(28,29)30/h3-5,8-11,19H,1-2,6-7,12H2,(H,31,34)
InChIKeyZZJSZPONEJTTIW-UHFFFAOYSA-N
MW528.33 g/mol
LogP6.91
Rot. Bonds6

About N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (PubChem CID 162357587) has the molecular formula C24H19Cl2F4N3O2 and a molecular weight of 528.33 g/mol. Its IUPAC name is N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.

Molecular Properties

Compound NameN-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
PubChem CID162357587
Molecular FormulaC24H19Cl2F4N3O2
Molecular Weight528.33 g/mol
Exact Mass527.08
IUPAC NameN-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESO=C(NCC(F)c1ccc(Cl)cc1Cl)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1CCCC2
InChIInChI=1S/C24H19Cl2F4N3O2/c25-14-8-9-16(18(26)11-14)19(27)12-31-22(34)21-17-6-1-2-7-20(17)32-33-23(21)35-15-5-3-4-13(10-15)24(28,29)30/h3-5,8-11,19H,1-2,6-7,12H2,(H,31,34)
InChIKeyZZJSZPONEJTTIW-UHFFFAOYSA-N
XLogP6.91
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.33
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357803
ethyl 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
CID 162357623
N-[(2R)-2-(2-chloro-4-methylphenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]quinoline-4-carboxamide
CID 162357631
N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,8,9-tetrahydrooxepino[4,5-c]pyridazine-4-carboxamide
CID 162357593
N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
CID 162357660
2-chloro-N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-5-(3-methoxyphenoxy)pyridine-4-carboxamide
CID 171612315
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 166278546
N-[2-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
CID 166859346
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
1-(4-chlorophenyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]cyclopentane-1-carboxamide
CID 121131559
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357606

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The IUPAC name of N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (CID 162357587) is N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.
What is the SMILES notation for N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The canonical SMILES for N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is O=C(NCC(F)c1ccc(Cl)cc1Cl)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1CCCC2.
What is the InChIKey of N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The InChIKey is ZZJSZPONEJTTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl2F4N3O2/c25-14-8-9-16(18(26)11-14)19(27)12-31-22(34)21-17-6-1-2-7-20(17)32-33-23(21)35-15-5-3-4-13(10-15)24(28,29)30/h3-5,8-11,19H,1-2,6-7,12H2,(H,31,34).
What are the key properties of N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide has a molecular weight of 528.33 g/mol, XLogP of 6.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is sourced from PubChem (CID 162357587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).