(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone

C17H17F3N4O — CID 109168549

IUPAC(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3F)c2)CC1
InChIInChI=1S/C17H17F3N4O/c1-23-6-8-24(9-7-23)17(25)11-4-5-21-14(10-11)22-13-3-2-12(18)15(19)16(13)20/h2-5,10H,6-9H2,1H3,(H,21,22)
InChIKeyITHBSUZBQLBGGW-UHFFFAOYSA-N
MW350.34 g/mol
LogP2.63
Rot. Bonds3

About (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone

(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone (PubChem CID 109168549) has the molecular formula C17H17F3N4O and a molecular weight of 350.34 g/mol. Its IUPAC name is (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone.

Molecular Properties

Compound Name(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
PubChem CID109168549
Molecular FormulaC17H17F3N4O
Molecular Weight350.34 g/mol
Exact Mass350.14
IUPAC Name(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone
SMILESCN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3F)c2)CC1
InChIInChI=1S/C17H17F3N4O/c1-23-6-8-24(9-7-23)17(25)11-4-5-21-14(10-11)22-13-3-2-12(18)15(19)16(13)20/h2-5,10H,6-9H2,1H3,(H,21,22)
InChIKeyITHBSUZBQLBGGW-UHFFFAOYSA-N
XLogP2.63
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.34
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)pyrimidin-4-yl]methanone
CID 109302365
[2-(3-bromoanilino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 109168528
[4-(2-fluorophenyl)piperazin-1-yl]-[2-(2-methylanilino)-4-pyridinyl]methanone
CID 109174472
[2-(2,5-dichloroanilino)-4-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 109168715
N-(2-methoxy-5-methylphenyl)-2-(2,3,4-trifluoroanilino)pyridine-4-carboxamide
CID 109178240
[2-(4,5,6,7,8,9-hexahydrocycloocta[d][1,3]thiazol-2-ylamino)-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 170504503
N-(2,4-difluorophenyl)-2-(4-methylpiperazine-1-carbonyl)pyridine-4-carboxamide
CID 109084394
1-[4-[2-(quinolin-8-ylamino)pyridine-4-carbonyl]piperazin-1-yl]ethanone
CID 109169103
(2-methoxy-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 110849835
(2-tert-butyl-4-pyridinyl)-(4-methylpiperazin-1-yl)methanone
CID 4731355
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
[2-[[(1S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydropentalen-1-yl]amino]-4-pyridinyl]-(4-methylpiperazin-1-yl)methanone
CID 70744470

Frequently Asked Questions

What is the IUPAC name of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone?
The IUPAC name of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone (CID 109168549) is (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone.
What is the SMILES notation for (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone?
The canonical SMILES for (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone is CN1CCN(C(=O)c2ccnc(Nc3ccc(F)c(F)c3F)c2)CC1.
What is the InChIKey of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone?
The InChIKey is ITHBSUZBQLBGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4O/c1-23-6-8-24(9-7-23)17(25)11-4-5-21-14(10-11)22-13-3-2-12(18)15(19)16(13)20/h2-5,10H,6-9H2,1H3,(H,21,22).
What are the key properties of (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone?
(4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone has a molecular weight of 350.34 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylpiperazin-1-yl)-[2-(2,3,4-trifluoroanilino)-4-pyridinyl]methanone is sourced from PubChem (CID 109168549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).