3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

C26H25F4N3O2 — CID 162357803

IUPAC3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESCc1ccc(C(F)(F)CNC(=O)c2c(Oc3cccc(C(F)F)c3)nnc3c2CCCC3)c(C)c1
InChIInChI=1S/C26H25F4N3O2/c1-15-10-11-20(16(2)12-15)26(29,30)14-31-24(34)22-19-8-3-4-9-21(19)32-33-25(22)35-18-7-5-6-17(13-18)23(27)28/h5-7,10-13,23H,3-4,8-9,14H2,1-2H3,(H,31,34)
InChIKeyHMCHZAHUJKVDLA-UHFFFAOYSA-N
MW487.50 g/mol
LogP6.22
Rot. Bonds7

About 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide

3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (PubChem CID 162357803) has the molecular formula C26H25F4N3O2 and a molecular weight of 487.50 g/mol. Its IUPAC name is 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.

Molecular Properties

Compound Name3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
PubChem CID162357803
Molecular FormulaC26H25F4N3O2
Molecular Weight487.50 g/mol
Exact Mass487.19
IUPAC Name3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
SMILESCc1ccc(C(F)(F)CNC(=O)c2c(Oc3cccc(C(F)F)c3)nnc3c2CCCC3)c(C)c1
InChIInChI=1S/C26H25F4N3O2/c1-15-10-11-20(16(2)12-15)26(29,30)14-31-24(34)22-19-8-3-4-9-21(19)32-33-25(22)35-18-7-5-6-17(13-18)23(27)28/h5-7,10-13,23H,3-4,8-9,14H2,1-2H3,(H,31,34)
InChIKeyHMCHZAHUJKVDLA-UHFFFAOYSA-N
XLogP6.22
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
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
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
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 3-(3-chlorophenoxy)-5,6,7,8-tetrahydrocinnoline-4-carboxylate
CID 162357623
3-chloro-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]cinnoline-4-carboxamide
CID 162357511
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 166278546
N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 168803267
N-methyl-2-[3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)oxy]phenoxy]acetamide
CID 133462272
N-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2,4-dimethylbenzamide
CID 111423693
N-[1-[3-(difluoromethoxy)phenyl]ethyl]-2,5-dimethylbenzamide
CID 42961731

Frequently Asked Questions

What is the IUPAC name of 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The IUPAC name of 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide (CID 162357803) is 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide.
What is the SMILES notation for 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The canonical SMILES for 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is Cc1ccc(C(F)(F)CNC(=O)c2c(Oc3cccc(C(F)F)c3)nnc3c2CCCC3)c(C)c1.
What is the InChIKey of 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
The InChIKey is HMCHZAHUJKVDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F4N3O2/c1-15-10-11-20(16(2)12-15)26(29,30)14-31-24(34)22-19-8-3-4-9-21(19)32-33-25(22)35-18-7-5-6-17(13-18)23(27)28/h5-7,10-13,23H,3-4,8-9,14H2,1-2H3,(H,31,34).
What are the key properties of 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide?
3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide has a molecular weight of 487.50 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide is sourced from PubChem (CID 162357803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).