N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide

C22H18F6N4O4S — CID 71766375

IUPACN-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(-c2cccnc2OCC(F)(F)F)c(N(C)C(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)nn1
InChIInChI=1S/C22H18F6N4O4S/c1-12-7-17(16-5-4-6-29-19(16)36-11-21(23,24)25)18(31-30-12)32(2)20(33)13-8-14(22(26,27)28)10-15(9-13)37(3,34)35/h4-10H,11H2,1-3H3
InChIKeySBMKDOAKCYMNQZ-UHFFFAOYSA-N
MW548.47 g/mol
LogP4.49
Rot. Bonds6

About N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide

N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide (PubChem CID 71766375) has the molecular formula C22H18F6N4O4S and a molecular weight of 548.47 g/mol. Its IUPAC name is N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide
PubChem CID71766375
Molecular FormulaC22H18F6N4O4S
Molecular Weight548.47 g/mol
Exact Mass548.10
IUPAC NameN-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide
SMILESCc1cc(-c2cccnc2OCC(F)(F)F)c(N(C)C(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)nn1
InChIInChI=1S/C22H18F6N4O4S/c1-12-7-17(16-5-4-6-29-19(16)36-11-21(23,24)25)18(31-30-12)32(2)20(33)13-8-14(22(26,27)28)10-15(9-13)37(3,34)35/h4-10H,11H2,1-3H3
InChIKeySBMKDOAKCYMNQZ-UHFFFAOYSA-N
XLogP4.49
TPSA102.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.47
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-methyl-3-methylsulfonyl-N-[4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide
CID 71766374
N-[4-(4-fluoro-2-methoxyphenyl)pyridazin-3-yl]-N-methyl-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 71744792
N-methyl-3-methylsulfonyl-N-[4-[2-(oxetan-3-yloxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 70663174
3-methylsulfonyl-N-(2,2,2-trifluoroethyl)-N-[4-[2-(trifluoromethoxy)phenyl]-3-pyridinyl]-5-(trifluoromethyl)benzamide
CID 86670816
N-(cyanomethyl)-N-[4-(2-methoxyphenyl)-3-pyridinyl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 88886458
2-[methyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 99697580
N-[4-(2-fluoro-6-methoxyphenyl)-3-pyridinyl]-N-(2-methoxyethyl)-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 70663563
3-chloro-5-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazine
CID 141374758
2-[ethyl-[2-(2,2,2-trifluoroethoxy)pyridine-3-carbonyl]amino]acetic acid
CID 120519705
N-[4-(2-aminophenyl)-3-pyridinyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 86670806
N-(6-chloropyridazin-3-yl)-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 154861203
N-methyl-N-(2-phenylethyl)-2-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 44775773

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide (CID 71766375) is N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide is Cc1cc(-c2cccnc2OCC(F)(F)F)c(N(C)C(=O)c2cc(C(F)(F)F)cc(S(C)(=O)=O)c2)nn1.
What is the InChIKey of N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is SBMKDOAKCYMNQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N4O4S/c1-12-7-17(16-5-4-6-29-19(16)36-11-21(23,24)25)18(31-30-12)32(2)20(33)13-8-14(22(26,27)28)10-15(9-13)37(3,34)35/h4-10H,11H2,1-3H3.
What are the key properties of N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide?
N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 548.47 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-methylsulfonyl-N-[6-methyl-4-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridazin-3-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 71766375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).