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

C35H53F6N5O2 — CID 171493081

IUPAC7-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
SMILESCCC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC(C)CC(=O)N1CCN(C2=C(CC)CC=C(C(F)(F)F)C=N2)CC1
InChIInChI=1S/C20H30F3N3O.C12H15F3N2O.C3H8/c1-4-6-15(3)13-18(27)25-9-11-26(12-10-25)19-16(5-2)7-8-17(14-24-19)20(21,22)23;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-3-2/h8,14-15H,4-7,9-13H2,1-3H3;6-7H,3-5H2,1-2H3,(H,17,18);3H2,1-2H3
InChIKeyDZLMXDRYCDNWKN-UHFFFAOYSA-N
MW689.83 g/mol
LogP8.82
Rot. Bonds8

About 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

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 (PubChem CID 171493081) has the molecular formula C35H53F6N5O2 and a molecular weight of 689.83 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-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
PubChem CID171493081
Molecular FormulaC35H53F6N5O2
Molecular Weight689.83 g/mol
Exact Mass689.41
IUPAC Name7-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
SMILESCCC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC(C)CC(=O)N1CCN(C2=C(CC)CC=C(C(F)(F)F)C=N2)CC1
InChIInChI=1S/C20H30F3N3O.C12H15F3N2O.C3H8/c1-4-6-15(3)13-18(27)25-9-11-26(12-10-25)19-16(5-2)7-8-17(14-24-19)20(21,22)23;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-3-2/h8,14-15H,4-7,9-13H2,1-3H3;6-7H,3-5H2,1-2H3,(H,17,18);3H2,1-2H3
InChIKeyDZLMXDRYCDNWKN-UHFFFAOYSA-N
XLogP8.82
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.83
LogP ≤ 58.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;hexane;2-methyl-N-pentyl-N-propylbutanamide;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492717
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;hexane;2-methylbutane;(E)-N-[(Z)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;N-pentyl-N-propylformamide
CID 171493028
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-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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.CCCC(C)CC(=O)N1CCN(C2=C(CC)CC=C(C(F)(F)F)C=N2)CC1.
What is the InChIKey of 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?
The InChIKey is DZLMXDRYCDNWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F3N3O.C12H15F3N2O.C3H8/c1-4-6-15(3)13-18(27)25-9-11-26(12-10-25)19-16(5-2)7-8-17(14-24-19)20(21,22)23;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8;1-3-2/h8,14-15H,4-7,9-13H2,1-3H3;6-7H,3-5H2,1-2H3,(H,17,18);3H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 689.83 g/mol, XLogP of 8.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171493081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).