N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide

C20H21F6N5O — CID 87578751

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide
SMILESCN1CCN(C(C(=O)N(N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccn2)CC1
InChIInChI=1S/C20H21F6N5O/c1-29-6-8-30(9-7-29)17(16-4-2-3-5-28-16)18(32)31(27)15-11-13(19(21,22)23)10-14(12-15)20(24,25)26/h2-5,10-12,17H,6-9,27H2,1H3
InChIKeyDKIQRTUVWGTXGP-UHFFFAOYSA-N
MW461.41 g/mol
LogP3.31
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide

N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide (PubChem CID 87578751) has the molecular formula C20H21F6N5O and a molecular weight of 461.41 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide
PubChem CID87578751
Molecular FormulaC20H21F6N5O
Molecular Weight461.41 g/mol
Exact Mass461.17
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide
SMILESCN1CCN(C(C(=O)N(N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccn2)CC1
InChIInChI=1S/C20H21F6N5O/c1-29-6-8-30(9-7-29)17(16-4-2-3-5-28-16)18(32)31(27)15-11-13(19(21,22)23)10-14(12-15)20(24,25)26/h2-5,10-12,17H,6-9,27H2,1H3
InChIKeyDKIQRTUVWGTXGP-UHFFFAOYSA-N
XLogP3.31
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.41
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide (CID 87578751) is N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide is CN1CCN(C(C(=O)N(N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccn2)CC1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide?
The InChIKey is DKIQRTUVWGTXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F6N5O/c1-29-6-8-30(9-7-29)17(16-4-2-3-5-28-16)18(32)31(27)15-11-13(19(21,22)23)10-14(12-15)20(24,25)26/h2-5,10-12,17H,6-9,27H2,1H3.
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide?
N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide has a molecular weight of 461.41 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-2-(4-methylpiperazin-1-yl)-2-pyridin-2-ylacetohydrazide is sourced from PubChem (CID 87578751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).