7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine

C37H58F5N4O2P — CID 171493466

IUPAC7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine
SMILESC=C(N(CCC)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1)[C@@](C)(CC)OCCC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C25H43F2N2OP.C12H15F3N2O/c1-6-17-29(21(4)24(5,8-3)30-19-7-2)18-13-9-10-15-23-16-12-11-14-22(20-28-23)25(26,27)31;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8/h14,16,20H,4,6-13,15,17-19,31H2,1-3,5H3;6-7H,3-5H2,1-2H3,(H,17,18)/b22-14+,23-16-,28-20-;/t24-;/m1./s1
InChIKeyYBRZSIMHHMFIJK-JAJCXHPESA-N
MW716.86 g/mol
LogP10.38
Rot. Bonds17

About 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine (PubChem CID 171493466) has the molecular formula C37H58F5N4O2P and a molecular weight of 716.86 g/mol. Its IUPAC name is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine.

Molecular Properties

Compound Name7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine
PubChem CID171493466
Molecular FormulaC37H58F5N4O2P
Molecular Weight716.86 g/mol
Exact Mass716.42
IUPAC Name7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine
SMILESC=C(N(CCC)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1)[C@@](C)(CC)OCCC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C25H43F2N2OP.C12H15F3N2O/c1-6-17-29(21(4)24(5,8-3)30-19-7-2)18-13-9-10-15-23-16-12-11-14-22(20-28-23)25(26,27)31;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8/h14,16,20H,4,6-13,15,17-19,31H2,1-3,5H3;6-7H,3-5H2,1-2H3,(H,17,18)/b22-14+,23-16-,28-20-;/t24-;/m1./s1
InChIKeyYBRZSIMHHMFIJK-JAJCXHPESA-N
XLogP10.38
TPSA70.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.86
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine with MolForge

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Related Compounds

7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;1-ethoxysulfanyloxypropane;formaldehyde;N-methyl-N-propylpentan-1-amine
CID 171492794
butane;7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(E)-2-[difluoro(phosphanyl)methyl]-N-[(Z)-pent-2-en-2-yl]but-2-en-1-imine;hexane;N-pentyl-N-propylformamide
CID 171493756

Frequently Asked Questions

What is the IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine?
The IUPAC name of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine (CID 171493466) is 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine.
What is the SMILES notation for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine?
The canonical SMILES for 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine is C=C(N(CCC)CCCCCC1=C/CC/C=C(C(F)(F)P)/C=N\1)[C@@](C)(CC)OCCC.CCC(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine?
The InChIKey is YBRZSIMHHMFIJK-JAJCXHPESA-N. The full InChI is InChI=1S/C25H43F2N2OP.C12H15F3N2O/c1-6-17-29(21(4)24(5,8-3)30-19-7-2)18-13-9-10-15-23-16-12-11-14-22(20-28-23)25(26,27)31;1-3-6(2)7-4-5-8-9(12(13,14)15)11(18)17-16-10(7)8/h14,16,20H,4,6-13,15,17-19,31H2,1-3,5H3;6-7H,3-5H2,1-2H3,(H,17,18)/b22-14+,23-16-,28-20-;/t24-;/m1./s1.
What are the key properties of 7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine?
7-butan-2-yl-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine has a molecular weight of 716.86 g/mol, XLogP of 10.38, 17 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;(3R)-N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-3-methyl-3-propoxy-N-propylpent-1-en-2-amine is sourced from PubChem (CID 171493466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).