2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide

C26H34F3N5O — CID 166062469

IUPAC2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN1CCN(CC(=O)NCc2ccc(Nc3ccc(N4CCCCC4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H34F3N5O/c1-32-13-15-33(16-14-32)19-25(35)30-18-20-5-6-22(17-24(20)26(27,28)29)31-21-7-9-23(10-8-21)34-11-3-2-4-12-34/h5-10,17,31H,2-4,11-16,18-19H2,1H3,(H,30,35)
InChIKeyDJDZOYDPVRXKHZ-UHFFFAOYSA-N
MW489.59 g/mol
LogP4.30
Rot. Bonds7

About 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide

2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 166062469) has the molecular formula C26H34F3N5O and a molecular weight of 489.59 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID166062469
Molecular FormulaC26H34F3N5O
Molecular Weight489.59 g/mol
Exact Mass489.27
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCN1CCN(CC(=O)NCc2ccc(Nc3ccc(N4CCCCC4)cc3)cc2C(F)(F)F)CC1
InChIInChI=1S/C26H34F3N5O/c1-32-13-15-33(16-14-32)19-25(35)30-18-20-5-6-22(17-24(20)26(27,28)29)31-21-7-9-23(10-8-21)34-11-3-2-4-12-34/h5-10,17,31H,2-4,11-16,18-19H2,1H3,(H,30,35)
InChIKeyDJDZOYDPVRXKHZ-UHFFFAOYSA-N
XLogP4.30
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.59
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]hydroxylamine
CID 166062623
N-hydroxy-1-methyl-5-oxo-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]pyrrolidine-3-carboxamide
CID 166062567
N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 111334020
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904461
N-[(2,4-dichlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896722
4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenol
CID 117219397
1-[2-[[4-fluoro-2-(trifluoromethyl)phenyl]methylamino]-2-oxoethyl]-5-methylpiperidine-3-carboxylic acid
CID 122121363
2-(3-ethylpiperidin-1-yl)-N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]acetamide
CID 78897691
N-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]oxane-4-carboxamide
CID 51118166
N-ethyl-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 165433778
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-fluorophenyl)piperazin-1-yl]acetamide
CID 5090907
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690878

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide (CID 166062469) is 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide is CN1CCN(CC(=O)NCc2ccc(Nc3ccc(N4CCCCC4)cc3)cc2C(F)(F)F)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is DJDZOYDPVRXKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N5O/c1-32-13-15-33(16-14-32)19-25(35)30-18-20-5-6-22(17-24(20)26(27,28)29)31-21-7-9-23(10-8-21)34-11-3-2-4-12-34/h5-10,17,31H,2-4,11-16,18-19H2,1H3,(H,30,35).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide?
2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 489.59 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[[4-(4-piperidin-1-ylanilino)-2-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 166062469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).