4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide

C19H19F4N5O2 — CID 70922308

IUPAC4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCN(C2CCOc3cc(C(F)(F)F)c(F)cc32)CC1
InChIInChI=1S/C19H19F4N5O2/c20-14-10-12-15(3-9-30-16(12)11-13(14)19(21,22)23)27-5-7-28(8-6-27)18(29)25-17-2-1-4-24-26-17/h1-2,4,10-11,15H,3,5-9H2,(H,25,26,29)
InChIKeyWOUKXPABVPXMPI-UHFFFAOYSA-N
MW425.39 g/mol
LogP3.31
Rot. Bonds2

About 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide

4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide (PubChem CID 70922308) has the molecular formula C19H19F4N5O2 and a molecular weight of 425.39 g/mol. Its IUPAC name is 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
PubChem CID70922308
Molecular FormulaC19H19F4N5O2
Molecular Weight425.39 g/mol
Exact Mass425.15
IUPAC Name4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide
SMILESO=C(Nc1cccnn1)N1CCN(C2CCOc3cc(C(F)(F)F)c(F)cc32)CC1
InChIInChI=1S/C19H19F4N5O2/c20-14-10-12-15(3-9-30-16(12)11-13(14)19(21,22)23)27-5-7-28(8-6-27)18(29)25-17-2-1-4-24-26-17/h1-2,4,10-11,15H,3,5-9H2,(H,25,26,29)
InChIKeyWOUKXPABVPXMPI-UHFFFAOYSA-N
XLogP3.31
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.39
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(Pyridin-3-ylmethyl)-3-[6-[5-(trifluoromethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-yl]pyridazin-3-yl]urea
CID 46226154
4-(3-(4-(trifluoromethyl)phenoxy)benzylidene)-N-(pyridazin-3-yl)piperidine-1-carboxamide
CID 24965141
4-(3-Phenoxybenzylidene)-N-(pyridazin-3-yl)piperidine-1-carboxamide
CID 53317869
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-1-pyridazin-3-ylpiperidin-3-amine
CID 53620856
N-pyridazin-3-yl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxamide
CID 57394594
1-[(S)-3,4-dihydro-2H-chromen-6-yl(phenyl)methyl]-3-pyridazin-3-ylurea
CID 99696330
N-pyridazin-3-yl-4-[[3-(4,4,4-trifluorobutoxy)phenyl]methylidene]piperidine-1-carboxamide
CID 44463291
4-[[3-[(4,4-difluorocyclohexyl)methoxy]phenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 44463554
4-[[3-[2-(3-fluorophenyl)ethoxy]phenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 44463826
4-[[3-[2-(4-fluorophenyl)ethoxy]phenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 44464090
4-[[3-(3-fluoro-3-methylbutoxy)phenyl]methylidene]-N-pyridazin-3-ylpiperidine-1-carboxamide
CID 44464092
N-pyridazin-3-yl-4-[[3-[4-(trifluoromethyl)cyclohexyl]oxyphenyl]methylidene]piperidine-1-carboxamide
CID 44464094

Frequently Asked Questions

What is the IUPAC name of 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide (CID 70922308) is 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide is O=C(Nc1cccnn1)N1CCN(C2CCOc3cc(C(F)(F)F)c(F)cc32)CC1.
What is the InChIKey of 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
The InChIKey is WOUKXPABVPXMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N5O2/c20-14-10-12-15(3-9-30-16(12)11-13(14)19(21,22)23)27-5-7-28(8-6-27)18(29)25-17-2-1-4-24-26-17/h1-2,4,10-11,15H,3,5-9H2,(H,25,26,29).
What are the key properties of 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide?
4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide has a molecular weight of 425.39 g/mol, XLogP of 3.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-fluoro-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-4-yl]-N-pyridazin-3-ylpiperazine-1-carboxamide is sourced from PubChem (CID 70922308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).