N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene

C24H37F3N4O2 — CID 143041436

IUPACN-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene
SMILESC=CC.CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(CC(C)C)NC(=O)CCN)CC1
InChIInChI=1S/C21H31F3N4O2.C3H6/c1-14(2)12-18(26-20(30)6-7-25)17-13-16(21(22,23)24)4-5-19(17)28-10-8-27(9-11-28)15(3)29;1-3-2/h4-5,13-14,18H,6-12,25H2,1-3H3,(H,26,30);3H,1H2,2H3
InChIKeyIIEXBZJVWBBZDP-UHFFFAOYSA-N
MW470.58 g/mol
LogP4.12
Rot. Bonds7

About N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene

N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene (PubChem CID 143041436) has the molecular formula C24H37F3N4O2 and a molecular weight of 470.58 g/mol. Its IUPAC name is N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene.

Molecular Properties

Compound NameN-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene
PubChem CID143041436
Molecular FormulaC24H37F3N4O2
Molecular Weight470.58 g/mol
Exact Mass470.29
IUPAC NameN-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene
SMILESC=CC.CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(CC(C)C)NC(=O)CCN)CC1
InChIInChI=1S/C21H31F3N4O2.C3H6/c1-14(2)12-18(26-20(30)6-7-25)17-13-16(21(22,23)24)4-5-19(17)28-10-8-27(9-11-28)15(3)29;1-3-2/h4-5,13-14,18H,6-12,25H2,1-3H3,(H,26,30);3H,1H2,2H3
InChIKeyIIEXBZJVWBBZDP-UHFFFAOYSA-N
XLogP4.12
TPSA78.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.58
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-amino-5-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 99770504
N-[(1S)-3-methyl-1-(2-piperidin-1-ylphenyl)butyl]acetamide
CID 10589467
1-[4-[2-(2,3-dihydroxypropylamino)-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 168594703
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
(2S)-2-amino-4-methyl-1-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentan-1-one
CID 118427533
2-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 168519165
N-[(2S)-4-methyl-1-oxo-1-pyrrolidin-1-ylpentan-2-yl]-4-(trifluoromethyl)benzamide
CID 110351388
2-methylbutan-2-yl 4-[2-[1-(tert-butylsulfinylamino)-2-methylpropyl]-4-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 143044262
N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158
N-(1-acetylpiperidin-4-yl)-2-[2-pyrrolidin-1-yl-5-(trifluoromethyl)anilino]acetamide
CID 78821218
1-acetyl-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 108804445
(5E)-5-[[2-[4-(3-aminopropanoyl)piperazin-1-yl]-5-(trifluoromethyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 87386998

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene?
The IUPAC name of N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene (CID 143041436) is N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene.
What is the SMILES notation for N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene?
The canonical SMILES for N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene is C=CC.CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2C(CC(C)C)NC(=O)CCN)CC1.
What is the InChIKey of N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene?
The InChIKey is IIEXBZJVWBBZDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O2.C3H6/c1-14(2)12-18(26-20(30)6-7-25)17-13-16(21(22,23)24)4-5-19(17)28-10-8-27(9-11-28)15(3)29;1-3-2/h4-5,13-14,18H,6-12,25H2,1-3H3,(H,26,30);3H,1H2,2H3.
What are the key properties of N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene?
N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene has a molecular weight of 470.58 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(4-acetylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-3-methylbutyl]-3-aminopropanamide;prop-1-ene is sourced from PubChem (CID 143041436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).