6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid

C27H28F3N5O6S — CID 67411940

IUPAC6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCCCc1ccc(CNC(=O)C2CN(c3ccc(C(=O)O)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O6S/c1-2-3-18-4-6-19(7-5-18)16-31-25(36)23-17-34(24-13-12-22(26(37)38)32-33-24)14-15-35(23)42(39,40)21-10-8-20(9-11-21)41-27(28,29)30/h4-13,23H,2-3,14-17H2,1H3,(H,31,36)(H,37,38)
InChIKeyOIADIPQJQXTCEG-UHFFFAOYSA-N
MW607.61 g/mol
LogP3.22
Rot. Bonds10

About 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid

6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid (PubChem CID 67411940) has the molecular formula C27H28F3N5O6S and a molecular weight of 607.61 g/mol. Its IUPAC name is 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
PubChem CID67411940
Molecular FormulaC27H28F3N5O6S
Molecular Weight607.61 g/mol
Exact Mass607.17
IUPAC Name6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid
SMILESCCCc1ccc(CNC(=O)C2CN(c3ccc(C(=O)O)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1
InChIInChI=1S/C27H28F3N5O6S/c1-2-3-18-4-6-19(7-5-18)16-31-25(36)23-17-34(24-13-12-22(26(37)38)32-33-24)14-15-35(23)42(39,40)21-10-8-20(9-11-21)41-27(28,29)30/h4-13,23H,2-3,14-17H2,1H3,(H,31,36)(H,37,38)
InChIKeyOIADIPQJQXTCEG-UHFFFAOYSA-N
XLogP3.22
TPSA142.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.61
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-methyl-6-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxamide
CID 67412071
4-methyl-2-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 67411113
5-[(3R)-3-[(2-chloro-4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrazine-2-carboxylic acid
CID 67408754
(2R)-4-(2-oxo-1,4-dihydropyrazino[2,3-d][1,3]oxazin-7-yl)-N-[(4-propylphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67411704
(2R)-N-[(4-propylphenyl)methyl]-4-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409642
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-[5-(hydroxymethyl)pyrazin-2-yl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409522
(2R)-4-(2,6-dimethoxypyrimidin-4-yl)-N-[(4-methoxyphenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 51035435
(2R)-N-[[4-(1,1-difluoropropyl)phenyl]methyl]-4-(1,6-naphthyridin-2-yl)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-2-carboxamide
CID 67410774
benzyl 2-[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 67409102
benzyl 2-[[(3R)-3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]amino]benzoate
CID 67409714
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 67409669
2-[3-[[4-(1,1-difluoropropyl)phenyl]methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrido[3,4-b]pyrazine-8-carboxylic acid
CID 67408995

Frequently Asked Questions

What is the IUPAC name of 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid (CID 67411940) is 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid is CCCc1ccc(CNC(=O)C2CN(c3ccc(C(=O)O)nn3)CCN2S(=O)(=O)c2ccc(OC(F)(F)F)cc2)cc1.
What is the InChIKey of 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid?
The InChIKey is OIADIPQJQXTCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O6S/c1-2-3-18-4-6-19(7-5-18)16-31-25(36)23-17-34(24-13-12-22(26(37)38)32-33-24)14-15-35(23)42(39,40)21-10-8-20(9-11-21)41-27(28,29)30/h4-13,23H,2-3,14-17H2,1H3,(H,31,36)(H,37,38).
What are the key properties of 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid?
6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid has a molecular weight of 607.61 g/mol, XLogP of 3.22, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[(4-propylphenyl)methylcarbamoyl]-4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 67411940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).