(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide

C29H39F6N5O3 — CID 171493718

IUPAC(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide
SMILESC/C=C(CCCN(CCC)C(=O)[C@@H]1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC(C)(C)O1)\N=C\C(=C/C)C(F)(F)F
InChIInChI=1S/C29H39F6N5O3/c1-6-13-39(14-9-10-19(8-3)36-15-18(7-2)28(30,31)32)26(42)22-16-40(17-27(4,5)43-22)21-12-11-20-23(29(33,34)35)25(41)38-37-24(20)21/h7-8,15,21-22H,6,9-14,16-17H2,1-5H3,(H,38,41)/b18-7+,19-8-,36-15+/t21?,22-/m0/s1
InChIKeyYOUKPDDYTSEPQB-OFIVKAKVSA-N
MW619.65 g/mol
LogP5.76
Rot. Bonds10

About (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide

(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide (PubChem CID 171493718) has the molecular formula C29H39F6N5O3 and a molecular weight of 619.65 g/mol. Its IUPAC name is (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide.

Molecular Properties

Compound Name(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide
PubChem CID171493718
Molecular FormulaC29H39F6N5O3
Molecular Weight619.65 g/mol
Exact Mass619.30
IUPAC Name(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide
SMILESC/C=C(CCCN(CCC)C(=O)[C@@H]1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC(C)(C)O1)\N=C\C(=C/C)C(F)(F)F
InChIInChI=1S/C29H39F6N5O3/c1-6-13-39(14-9-10-19(8-3)36-15-18(7-2)28(30,31)32)26(42)22-16-40(17-27(4,5)43-22)21-12-11-20-23(29(33,34)35)25(41)38-37-24(20)21/h7-8,15,21-22H,6,9-14,16-17H2,1-5H3,(H,38,41)/b18-7+,19-8-,36-15+/t21?,22-/m0/s1
InChIKeyYOUKPDDYTSEPQB-OFIVKAKVSA-N
XLogP5.76
TPSA90.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.65
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide with MolForge

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Related Compounds

4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492847
2-nonan-4-yloxy-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171492918
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
ethane;4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493386
2-cyclooctyloxy-N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]acetamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493760
4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylmorpholine-2-carboxamide
CID 171492848
N-butyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylmorpholine-2-carboxamide
CID 171493136

Frequently Asked Questions

What is the IUPAC name of (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide?
The IUPAC name of (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide (CID 171493718) is (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide.
What is the SMILES notation for (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide?
The canonical SMILES for (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide is C/C=C(CCCN(CCC)C(=O)[C@@H]1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CC(C)(C)O1)\N=C\C(=C/C)C(F)(F)F.
What is the InChIKey of (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide?
The InChIKey is YOUKPDDYTSEPQB-OFIVKAKVSA-N. The full InChI is InChI=1S/C29H39F6N5O3/c1-6-13-39(14-9-10-19(8-3)36-15-18(7-2)28(30,31)32)26(42)22-16-40(17-27(4,5)43-22)21-12-11-20-23(29(33,34)35)25(41)38-37-24(20)21/h7-8,15,21-22H,6,9-14,16-17H2,1-5H3,(H,38,41)/b18-7+,19-8-,36-15+/t21?,22-/m0/s1.
What are the key properties of (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide?
(2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide has a molecular weight of 619.65 g/mol, XLogP of 5.76, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6,6-dimethyl-4-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propyl-N-[(Z)-4-[[(E)-2-(trifluoromethyl)but-2-enylidene]amino]hex-4-enyl]morpholine-2-carboxamide is sourced from PubChem (CID 171493718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).