N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide

C21H29F5N4O2 — CID 171492915

IUPACN-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F
InChIInChI=1S/C21H29F5N4O2/c1-3-5-10-29(9-4-2)19(32)14-12-30(11-8-20(14,22)23)15-7-6-13-16(21(24,25)26)18(31)28-27-17(13)15/h14-15H,3-12H2,1-2H3,(H,28,31)
InChIKeyJWTNHFFIIKTQSH-UHFFFAOYSA-N
MW464.48 g/mol
LogP3.77
Rot. Bonds7

About N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide

N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide (PubChem CID 171492915) has the molecular formula C21H29F5N4O2 and a molecular weight of 464.48 g/mol. Its IUPAC name is N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide
PubChem CID171492915
Molecular FormulaC21H29F5N4O2
Molecular Weight464.48 g/mol
Exact Mass464.22
IUPAC NameN-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide
SMILESCCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F
InChIInChI=1S/C21H29F5N4O2/c1-3-5-10-29(9-4-2)19(32)14-12-30(11-8-20(14,22)23)15-7-6-13-16(21(24,25)26)18(31)28-27-17(13)15/h14-15H,3-12H2,1-2H3,(H,28,31)
InChIKeyJWTNHFFIIKTQSH-UHFFFAOYSA-N
XLogP3.77
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide with MolForge

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Related Compounds

N-methyl-N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171492779
Tert-butyl 4-[3-[methyl-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]-3-oxopropyl]piperidine-1-carboxylate
CID 171492837
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492854
3-[[4-(2-fluoropropan-2-yl)-3-oxo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-methylamino]-N-pentyl-N-propylpropanamide
CID 171492873
7-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]-3-fluoroazetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171492998
N-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-3-piperidin-4-ylpropanamide
CID 171493119
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-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171493190
7-[[3-[4-(Cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]amino]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493273
7-[3-[4-(Cyclopropanecarbonyl)piperazine-1-carbonyl]azetidin-1-yl]-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
CID 171493348
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-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-methylamino]-6,6-dimethyl-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171493557

Frequently Asked Questions

What is the IUPAC name of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide?
The IUPAC name of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide (CID 171492915) is N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide.
What is the SMILES notation for N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide?
The canonical SMILES for N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide is CCCCN(CCC)C(=O)C1CN(C2CCc3c2n[nH]c(=O)c3C(F)(F)F)CCC1(F)F.
What is the InChIKey of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide?
The InChIKey is JWTNHFFIIKTQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F5N4O2/c1-3-5-10-29(9-4-2)19(32)14-12-30(11-8-20(14,22)23)15-7-6-13-16(21(24,25)26)18(31)28-27-17(13)15/h14-15H,3-12H2,1-2H3,(H,28,31).
What are the key properties of N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide?
N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide has a molecular weight of 464.48 g/mol, XLogP of 3.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4,4-difluoro-1-[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]-N-propylpiperidine-3-carboxamide is sourced from PubChem (CID 171492915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).