N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide

C23H16BrClF5N3O3 — CID 162357660

IUPACN-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
SMILESO=C(NCC(F)(F)c1ccc(Br)cc1Cl)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1COCC2
InChIInChI=1S/C23H16BrClF5N3O3/c24-13-4-5-16(17(25)9-13)22(26,27)11-31-20(34)19-15-10-35-7-6-18(15)32-33-21(19)36-14-3-1-2-12(8-14)23(28,29)30/h1-5,8-9H,6-7,10-11H2,(H,31,34)
InChIKeyZZZCUZHNCCNKFA-UHFFFAOYSA-N
MW592.75 g/mol
LogP6.30
Rot. Bonds6

About N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide

N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide (PubChem CID 162357660) has the molecular formula C23H16BrClF5N3O3 and a molecular weight of 592.75 g/mol. Its IUPAC name is N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
PubChem CID162357660
Molecular FormulaC23H16BrClF5N3O3
Molecular Weight592.75 g/mol
Exact Mass591.00
IUPAC NameN-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide
SMILESO=C(NCC(F)(F)c1ccc(Br)cc1Cl)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1COCC2
InChIInChI=1S/C23H16BrClF5N3O3/c24-13-4-5-16(17(25)9-13)22(26,27)11-31-20(34)19-15-10-35-7-6-18(15)32-33-21(19)36-14-3-1-2-12(8-14)23(28,29)30/h1-5,8-9H,6-7,10-11H2,(H,31,34)
InChIKeyZZZCUZHNCCNKFA-UHFFFAOYSA-N
XLogP6.30
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(4-bromo-2-chlorophenyl)-2-fluoropropyl]-3-(3-chloro-2-fluorophenoxy)-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxamide
CID 166859346
N-[2-(2,4-dichlorophenyl)-2-fluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357587
3-[3-(difluoromethyl)phenoxy]-N-[2-(2,4-dimethylphenyl)-2,2-difluoroethyl]-5,6,7,8-tetrahydrocinnoline-4-carboxamide
CID 162357803
ethyl 3-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[c]pyridazine-4-carboxylate
CID 162385369
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 162357606
N-[(1S)-6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl]-7-methyl-3-[3-(trifluoromethyl)phenoxy]cinnoline-4-carboxamide
CID 168803267
ethyl 5-chloro-6-[3-(trifluoromethyl)phenoxy]pyridine-3-carboxylate
CID 66825644
N-[2-(4-chlorophenyl)-2,2-difluoroethyl]-3-[[5-(trifluoromethyl)-3-pyridinyl]oxy]cinnoline-4-carboxamide
CID 162357565
3-[3-(trifluoromethyl)phenoxy]benzohydrazide
CID 69484751
N-(6-bromo-1,2,3,4-tetrahydronaphthalen-1-yl)-7-[3-(trifluoromethyl)phenoxy]-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxamide
CID 162357785
methyl 4-[3-(trifluoromethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carboxylate
CID 166278546

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide?
The IUPAC name of 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) is N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide.
What is the SMILES notation for N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide?
The canonical SMILES for N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide is O=C(NCC(F)(F)c1ccc(Br)cc1Cl)c1c(Oc2cccc(C(F)(F)F)c2)nnc2c1COCC2.
What is the InChIKey of N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide?
The InChIKey is ZZZCUZHNCCNKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrClF5N3O3/c24-13-4-5-16(17(25)9-13)22(26,27)11-31-20(34)19-15-10-35-7-6-18(15)32-33-21(19)36-14-3-1-2-12(8-14)23(28,29)30/h1-5,8-9H,6-7,10-11H2,(H,31,34).
What are the key properties of N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide?
N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide has a molecular weight of 592.75 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-chlorophenyl)-2,2-difluoroethyl]-3-[3-(trifluoromethyl)phenoxy]-7,8-dihydro-5H-pyrano[4,3-c]pyridazine-4-carboxamide is sourced from PubChem (CID 162357660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).