4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one

C25H33F6N5O2 — CID 171492876

IUPAC4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one
SMILESC/C=C(\C=N/CN1CCN(C(=O)C2CCC(C(C)Cc3n[nH]c(=O)c(C(F)(F)F)c3C)C2)CC1)C(F)(F)F
InChIInChI=1S/C25H33F6N5O2/c1-4-19(24(26,27)28)13-32-14-35-7-9-36(10-8-35)23(38)18-6-5-17(12-18)15(2)11-20-16(3)21(25(29,30)31)22(37)34-33-20/h4,13,15,17-18H,5-12,14H2,1-3H3,(H,34,37)/b19-4+,32-13-
InChIKeyWSGKLSFYAMLKCN-ZKNHAMLLSA-N
MW549.56 g/mol
LogP4.37
Rot. Bonds7

About 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one

4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one (PubChem CID 171492876) has the molecular formula C25H33F6N5O2 and a molecular weight of 549.56 g/mol. Its IUPAC name is 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one
PubChem CID171492876
Molecular FormulaC25H33F6N5O2
Molecular Weight549.56 g/mol
Exact Mass549.25
IUPAC Name4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one
SMILESC/C=C(\C=N/CN1CCN(C(=O)C2CCC(C(C)Cc3n[nH]c(=O)c(C(F)(F)F)c3C)C2)CC1)C(F)(F)F
InChIInChI=1S/C25H33F6N5O2/c1-4-19(24(26,27)28)13-32-14-35-7-9-36(10-8-35)23(38)18-6-5-17(12-18)15(2)11-20-16(3)21(25(29,30)31)22(37)34-33-20/h4,13,15,17-18H,5-12,14H2,1-3H3,(H,34,37)/b19-4+,32-13-
InChIKeyWSGKLSFYAMLKCN-ZKNHAMLLSA-N
XLogP4.37
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.56
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one;propane
CID 171492875
ethane;2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492889
4-(trifluoromethyl)-7-[3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbonyl]azocan-1-yl]-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1,1,1-trifluoropropane
CID 171492898
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;1-[4-[3-ethyl-6-(trifluoromethyl)-4H-azepin-2-yl]piperazin-1-yl]-3-methylhexan-1-one;propane
CID 171493081
2-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylacetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493259
5-(1,1-difluoropropyl)-3-ethyl-4-methyl-1H-pyridazin-6-one;ethane;2-ethyl-1-[4-[1-[(Z)-[(2E)-2-ethylidene-3,3-difluoropentylidene]amino]ethyl]piperazin-1-yl]hex-4-en-1-one;molecular hydrogen
CID 171493513
7-decan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;4-[(1Z,2Z,6E)-7-(1,1-difluoroethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbaldehyde;ethane
CID 171493728
4-(trifluoromethyl)-7-[3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazine-1-carbonyl]azocan-1-yl]-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492899

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one?
The IUPAC name of 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one (CID 171492876) is 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one.
What is the SMILES notation for 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one?
The canonical SMILES for 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one is C/C=C(\C=N/CN1CCN(C(=O)C2CCC(C(C)Cc3n[nH]c(=O)c(C(F)(F)F)c3C)C2)CC1)C(F)(F)F.
What is the InChIKey of 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one?
The InChIKey is WSGKLSFYAMLKCN-ZKNHAMLLSA-N. The full InChI is InChI=1S/C25H33F6N5O2/c1-4-19(24(26,27)28)13-32-14-35-7-9-36(10-8-35)23(38)18-6-5-17(12-18)15(2)11-20-16(3)21(25(29,30)31)22(37)34-33-20/h4,13,15,17-18H,5-12,14H2,1-3H3,(H,34,37)/b19-4+,32-13-.
What are the key properties of 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one?
4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one has a molecular weight of 549.56 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(trifluoromethyl)-3-[2-[3-[4-[[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]methyl]piperazine-1-carbonyl]cyclopentyl]propyl]-1H-pyridazin-6-one is sourced from PubChem (CID 171492876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).