N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide

C22H25F6N5O — CID 86647530

IUPACN'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide
SMILESCc1ccc(C(C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C)CC2)c(C)n1
InChIInChI=1S/C22H25F6N5O/c1-13-4-5-18(14(2)29-13)19(33-8-6-32(3)7-9-33)20(34)31-30-17-11-15(21(23,24)25)10-16(12-17)22(26,27)28/h4-5,10-12,19,30H,6-9H2,1-3H3,(H,31,34)
InChIKeyMLESOEMOAFAISA-UHFFFAOYSA-N
MW489.46 g/mol
LogP4.17
Rot. Bonds5

About N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide

N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide (PubChem CID 86647530) has the molecular formula C22H25F6N5O and a molecular weight of 489.46 g/mol. Its IUPAC name is N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide.

Molecular Properties

Compound NameN'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide
PubChem CID86647530
Molecular FormulaC22H25F6N5O
Molecular Weight489.46 g/mol
Exact Mass489.20
IUPAC NameN'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide
SMILESCc1ccc(C(C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C)CC2)c(C)n1
InChIInChI=1S/C22H25F6N5O/c1-13-4-5-18(14(2)29-13)19(33-8-6-32(3)7-9-33)20(34)31-30-17-11-15(21(23,24)25)10-16(12-17)22(26,27)28/h4-5,10-12,19,30H,6-9H2,1-3H3,(H,31,34)
InChIKeyMLESOEMOAFAISA-UHFFFAOYSA-N
XLogP4.17
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-2-(2-fluorophenyl)-2-(4-methylpiperazin-1-yl)acetohydrazide
CID 70834580
N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2-chlorophenyl)-2-piperazin-1-ylacetohydrazide;hydrochloride
CID 25125574
N'-(3,5-dichlorophenyl)-2-(4-methylpiperazin-1-yl)-2-[4-(trifluoromethoxy)phenyl]acetohydrazide
CID 25123241
2-(1,3-benzodioxol-5-yl)-N'-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)propanehydrazide
CID 59570439
1-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122357114
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide
CID 87578751
1-[3,5-bis(trifluoromethyl)phenyl]-3-[3-[[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]phenyl]urea
CID 70674991
4-methyl-2-(4-methylpiperazin-1-yl)-N-[3-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 66504153
3-[3,5-bis(trifluoromethyl)anilino]-1-(2-chlorophenyl)-1-piperidin-1-ylpropan-2-one
CID 59570525
N-[1-oxo-1-[2-[3-(trifluoromethyl)phenyl]hydrazinyl]propan-2-yl]benzamide
CID 55343312
1-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[3,5-bis(trifluoromethyl)anilino]-1-(6-methyl-3-pyridinyl)propan-2-one
CID 59570416
N-[4,6-dimethyl-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-4-(trifluoromethyl)benzamide
CID 122357061

Frequently Asked Questions

What is the IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide?
The IUPAC name of N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide (CID 86647530) is N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide.
What is the SMILES notation for N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide?
The canonical SMILES for N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide is Cc1ccc(C(C(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCN(C)CC2)c(C)n1.
What is the InChIKey of N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide?
The InChIKey is MLESOEMOAFAISA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F6N5O/c1-13-4-5-18(14(2)29-13)19(33-8-6-32(3)7-9-33)20(34)31-30-17-11-15(21(23,24)25)10-16(12-17)22(26,27)28/h4-5,10-12,19,30H,6-9H2,1-3H3,(H,31,34).
What are the key properties of N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide?
N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide has a molecular weight of 489.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3,5-bis(trifluoromethyl)phenyl]-2-(2,6-dimethyl-3-pyridinyl)-2-(4-methylpiperazin-1-yl)acetohydrazide is sourced from PubChem (CID 86647530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).