(3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C14H20F3N5O2 — CID 138019267

IUPAC(3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2ccc(=O)[nH]n2)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C14H20F3N5O2/c1-9-6-21(7-10(2)22(9)8-14(15,16)17)13(24)18-5-11-3-4-12(23)20-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,18,24)(H,20,23)/t9-,10+
InChIKeyVMFIBBKALSOQCI-AOOOYVTPSA-N
MW347.34 g/mol
LogP0.94
Rot. Bonds3

About (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

(3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 138019267) has the molecular formula C14H20F3N5O2 and a molecular weight of 347.34 g/mol. Its IUPAC name is (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID138019267
Molecular FormulaC14H20F3N5O2
Molecular Weight347.34 g/mol
Exact Mass347.16
IUPAC Name(3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESC[C@@H]1CN(C(=O)NCc2ccc(=O)[nH]n2)C[C@H](C)N1CC(F)(F)F
InChIInChI=1S/C14H20F3N5O2/c1-9-6-21(7-10(2)22(9)8-14(15,16)17)13(24)18-5-11-3-4-12(23)20-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,18,24)(H,20,23)/t9-,10+
InChIKeyVMFIBBKALSOQCI-AOOOYVTPSA-N
XLogP0.94
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 47143847
N-(2-aminoethyl)-6-oxo-N-(2,2,2-trifluoroethyl)-1H-pyridazine-3-carboxamide
CID 108114651
3-[3,4-dimethyl-5-(trifluoromethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108459180
3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 108533431
6-oxo-N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-1H-pyridazine-3-carboxamide
CID 108537668
N-(2-aminoethyl)-N-(2,2-difluoroethyl)-6-oxo-1H-pyridazine-3-carboxamide
CID 114041040
1-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridazine-3-carboxamide;hydrochloride
CID 120810888
1-methyl-6-oxo-N-(3,3,3-trifluoro-2-piperazin-1-ylpropyl)pyridazine-3-carboxamide
CID 120810889
1-(Oxan-4-yl)-3-{2-[6-oxo-3-(trifluoromethyl)-1,6-dihydropyridazin-1-yl]ethyl}urea
CID 146078322
2-(Propan-2-yl)-6-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-2,3-dihydropyridazin-3-one
CID 163346709
3-(4-ethylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 942772
N-[2-[di(propan-2-yl)amino]ethyl]-6-oxo-1H-pyridazine-3-carboxamide
CID 30888141

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 138019267) is (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is C[C@@H]1CN(C(=O)NCc2ccc(=O)[nH]n2)C[C@H](C)N1CC(F)(F)F.
What is the InChIKey of (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is VMFIBBKALSOQCI-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H20F3N5O2/c1-9-6-21(7-10(2)22(9)8-14(15,16)17)13(24)18-5-11-3-4-12(23)20-19-11/h3-4,9-10H,5-8H2,1-2H3,(H,18,24)(H,20,23)/t9-,10+.
What are the key properties of (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
(3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 347.34 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-3,5-dimethyl-N-[(6-oxo-1H-pyridazin-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 138019267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).