(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide

C30H42F3N5O2 — CID 171493353

IUPAC(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
SMILESC/C1=C/C=C(C#N)\C=C/CC1.CCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H31F3N4O2.C10H11N/c1-4-6-7-12-27(11-5-2)16(28)10-13-26(3)15-9-8-14-17(20(21,22)23)19(29)25-24-18(14)15;1-9-4-2-3-5-10(8-11)7-6-9/h15H,4-13H2,1-3H3,(H,25,29);3,5-7H,2,4H2,1H3/b;5-3-,9-6-,10-7+
InChIKeyACCRJWAWPMSGFZ-TXDXIYKNSA-N
MW561.69 g/mol
LogP6.26
Rot. Bonds10

About (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide

(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (PubChem CID 171493353) has the molecular formula C30H42F3N5O2 and a molecular weight of 561.69 g/mol. Its IUPAC name is (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.

Molecular Properties

Compound Name(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
PubChem CID171493353
Molecular FormulaC30H42F3N5O2
Molecular Weight561.69 g/mol
Exact Mass561.33
IUPAC Name(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
SMILESC/C1=C/C=C(C#N)\C=C/CC1.CCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F
InChIInChI=1S/C20H31F3N4O2.C10H11N/c1-4-6-7-12-27(11-5-2)16(28)10-13-26(3)15-9-8-14-17(20(21,22)23)19(29)25-24-18(14)15;1-9-4-2-3-5-10(8-11)7-6-9/h15H,4-13H2,1-3H3,(H,25,29);3,5-7H,2,4H2,1H3/b;5-3-,9-6-,10-7+
InChIKeyACCRJWAWPMSGFZ-TXDXIYKNSA-N
XLogP6.26
TPSA93.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile
CID 171493415
7-[4-[3-[Methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]propanoyl]piperazin-1-yl]-1-azoniacyclohepta-4,6-dien-1-yne-4-carbonitrile
CID 171493485
3-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-propan-2-ylamino]-N-pentyl-N-propylpropanamide
CID 171492895
3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493355
N-butyl-3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-propylpropanamide
CID 171493617
3-[ethyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide
CID 171493619

Frequently Asked Questions

What is the IUPAC name of (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
The IUPAC name of (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide (CID 171493353) is (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide.
What is the SMILES notation for (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
The canonical SMILES for (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is C/C1=C/C=C(C#N)\C=C/CC1.CCCCCN(CCC)C(=O)CCN(C)C1CCc2c1n[nH]c(=O)c2C(F)(F)F.
What is the InChIKey of (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
The InChIKey is ACCRJWAWPMSGFZ-TXDXIYKNSA-N. The full InChI is InChI=1S/C20H31F3N4O2.C10H11N/c1-4-6-7-12-27(11-5-2)16(28)10-13-26(3)15-9-8-14-17(20(21,22)23)19(29)25-24-18(14)15;1-9-4-2-3-5-10(8-11)7-6-9/h15H,4-13H2,1-3H3,(H,25,29);3,5-7H,2,4H2,1H3/b;5-3-,9-6-,10-7+.
What are the key properties of (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide?
(1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide has a molecular weight of 561.69 g/mol, XLogP of 6.26, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z,7Z)-4-methylcycloocta-1,3,7-triene-1-carbonitrile;3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-N-pentyl-N-propylpropanamide is sourced from PubChem (CID 171493353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).