3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C30H45F6N5O3 — CID 171493707

IUPAC3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)C1(O)CNC1.O=c1[nH]nc2c(c1C(F)(F)F)CCC2
InChIInChI=1S/C12H24N2O2.C10H14F3N.C8H7F3N2O/c1-3-5-6-8-14(7-4-2)11(15)12(16)9-13-10-12;1-4-6-8(3)14-7-9(5-2)10(11,12)13;9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14/h13,16H,3-10H2,1-2H3;5-7H,4H2,1-3H3;1-3H2,(H,13,14)/b;8-6+,9-5+,14-7+;
InChIKeyRRCZAIZNRWFOIM-WUPYDVMQSA-N
MW637.71 g/mol
LogP5.91
Rot. Bonds10

About 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 171493707) has the molecular formula C30H45F6N5O3 and a molecular weight of 637.71 g/mol. Its IUPAC name is 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID171493707
Molecular FormulaC30H45F6N5O3
Molecular Weight637.71 g/mol
Exact Mass637.34
IUPAC Name3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESC/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)C1(O)CNC1.O=c1[nH]nc2c(c1C(F)(F)F)CCC2
InChIInChI=1S/C12H24N2O2.C10H14F3N.C8H7F3N2O/c1-3-5-6-8-14(7-4-2)11(15)12(16)9-13-10-12;1-4-6-8(3)14-7-9(5-2)10(11,12)13;9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14/h13,16H,3-10H2,1-2H3;5-7H,4H2,1-3H3;1-3H2,(H,13,14)/b;8-6+,9-5+,14-7+;
InChIKeyRRCZAIZNRWFOIM-WUPYDVMQSA-N
XLogP5.91
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 55.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N'-pentyl-N'-propylpropanediamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492818
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492894
3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493004
3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493618
3-hydroxy-1-[(7S)-3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazetidine-3-carboxamide
CID 171493005

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 171493707) is 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is C/C=C(\C=N\C(C)=C\CC)C(F)(F)F.CCCCCN(CCC)C(=O)C1(O)CNC1.O=c1[nH]nc2c(c1C(F)(F)F)CCC2.
What is the InChIKey of 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is RRCZAIZNRWFOIM-WUPYDVMQSA-N. The full InChI is InChI=1S/C12H24N2O2.C10H14F3N.C8H7F3N2O/c1-3-5-6-8-14(7-4-2)11(15)12(16)9-13-10-12;1-4-6-8(3)14-7-9(5-2)10(11,12)13;9-8(10,11)6-4-2-1-3-5(4)12-13-7(6)14/h13,16H,3-10H2,1-2H3;5-7H,4H2,1-3H3;1-3H2,(H,13,14)/b;8-6+,9-5+,14-7+;.
What are the key properties of 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 637.71 g/mol, XLogP of 5.91, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-N-pentyl-N-propylazetidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine;4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 171493707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).