[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

C19H17F5N2O — CID 25236881

IUPAC[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCc1ccc(CN2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C19H17F5N2O/c1-11-2-4-12(5-3-11)10-25-6-8-26(9-7-25)19(27)13-14(20)16(22)18(24)17(23)15(13)21/h2-5H,6-10H2,1H3
InChIKeyNXHBMTIESICDIX-UHFFFAOYSA-N
MW384.35 g/mol
LogP3.65
Rot. Bonds3

About [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone

[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (PubChem CID 25236881) has the molecular formula C19H17F5N2O and a molecular weight of 384.35 g/mol. Its IUPAC name is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.

Molecular Properties

Compound Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
PubChem CID25236881
Molecular FormulaC19H17F5N2O
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
SMILESCc1ccc(CN2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1
InChIInChI=1S/C19H17F5N2O/c1-11-2-4-12(5-3-11)10-25-6-8-26(9-7-25)19(27)13-14(20)16(22)18(24)17(23)15(13)21/h2-5H,6-10H2,1H3
InChIKeyNXHBMTIESICDIX-UHFFFAOYSA-N
XLogP3.65
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19297267
2-chloro-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297280
(4-methylphenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35856605
(3-chlorophenyl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 873489
N-(2,6-difluorophenyl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 113107101
1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
(4-benzyl-1,4-diazepan-1-yl)-(4-methylphenyl)methanone
CID 23738787
1-methyl-4-[4-[(4-methylphenyl)methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 19498665
(4,5-dibromo-1H-pyrazol-3-yl)-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297149
2-(3-fluorophenyl)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 113073970
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]methanone
CID 19297129
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 17349258

Frequently Asked Questions

What is the IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The IUPAC name of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone (CID 25236881) is [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone.
What is the SMILES notation for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The canonical SMILES for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is Cc1ccc(CN2CCN(C(=O)c3c(F)c(F)c(F)c(F)c3F)CC2)cc1.
What is the InChIKey of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
The InChIKey is NXHBMTIESICDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F5N2O/c1-11-2-4-12(5-3-11)10-25-6-8-26(9-7-25)19(27)13-14(20)16(22)18(24)17(23)15(13)21/h2-5H,6-10H2,1H3.
What are the key properties of [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone?
[4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone has a molecular weight of 384.35 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methylphenyl)methyl]piperazin-1-yl]-(2,3,4,5,6-pentafluorophenyl)methanone is sourced from PubChem (CID 25236881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).