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

C31H39F9N6O2 — CID 171492898

IUPAC4-(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
SMILESCCC(F)(F)F.O=C(C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1)N1CCN(C2=C/CC/C=C(C(F)(F)F)/C=N\2)CC1
InChIInChI=1S/C28H34F6N6O2.C3H5F3/c29-27(30,31)19-7-3-4-8-22(35-16-19)38-12-14-39(15-13-38)26(42)18-6-2-1-5-11-40(17-18)21-10-9-20-23(28(32,33)34)25(41)37-36-24(20)21;1-2-3(4,5)6/h7-8,16,18,21H,1-6,9-15,17H2,(H,37,41);2H2,1H3/b19-7+,22-8+,35-16-;
InChIKeyZGYHXPYMHDVVQO-IJFVMQAPSA-N
MW698.67 g/mol
LogP6.57
Rot. Bonds3

About 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

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 (PubChem CID 171492898) has the molecular formula C31H39F9N6O2 and a molecular weight of 698.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171492898
Molecular FormulaC31H39F9N6O2
Molecular Weight698.67 g/mol
Exact Mass698.30
IUPAC Name4-(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
SMILESCCC(F)(F)F.O=C(C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1)N1CCN(C2=C/CC/C=C(C(F)(F)F)/C=N\2)CC1
InChIInChI=1S/C28H34F6N6O2.C3H5F3/c29-27(30,31)19-7-3-4-8-22(35-16-19)38-12-14-39(15-13-38)26(42)18-6-2-1-5-11-40(17-18)21-10-9-20-23(28(32,33)34)25(41)37-36-24(20)21;1-2-3(4,5)6/h7-8,16,18,21H,1-6,9-15,17H2,(H,37,41);2H2,1H3/b19-7+,22-8+,35-16-;
InChIKeyZGYHXPYMHDVVQO-IJFVMQAPSA-N
XLogP6.57
TPSA84.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.67
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide;(E)-N-[(E)-pent-2-en-2-yl]-2-(trifluoromethyl)but-2-en-1-imine
CID 171493147
7-[ethyl-[3-oxo-3-[4-[(1Z,2Z,6E)-7-(trifluoromethyl)-4,5-dihydroazocin-2-yl]piperazin-1-yl]propyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493285
N-[5-[(2Z,6E)-7-[difluoro(phosphanyl)methyl]-4,5-dihydroazocin-2-yl]pentyl]-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide
CID 171493540
7-[3,3-difluoro-4-[4-[(E)-2-methyl-1-[(Z)-[(E)-2-(trifluoromethyl)but-2-enylidene]amino]but-1-enyl]piperazine-1-carbonyl]pyrrolidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493709
(2Z,6E)-7-(1,1-difluoroethyl)-2-methyl-4,5-dihydroazocine;1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-pentyl-N-propylazocane-3-carboxamide;1,1,1-trifluoropropane
CID 171493774
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(F)(F)F.O=C(C1CCCCCN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)C1)N1CCN(C2=C/CC/C=C(C(F)(F)F)/C=N\2)CC1.
What is the InChIKey of 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?
The InChIKey is ZGYHXPYMHDVVQO-IJFVMQAPSA-N. The full InChI is InChI=1S/C28H34F6N6O2.C3H5F3/c29-27(30,31)19-7-3-4-8-22(35-16-19)38-12-14-39(15-13-38)26(42)18-6-2-1-5-11-40(17-18)21-10-9-20-23(28(32,33)34)25(41)37-36-24(20)21;1-2-3(4,5)6/h7-8,16,18,21H,1-6,9-15,17H2,(H,37,41);2H2,1H3/b19-7+,22-8+,35-16-;.
What are the key properties of 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?
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 has a molecular weight of 698.67 g/mol, XLogP of 6.57, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171492898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).