2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide

C20H27F3N4O4 — CID 32745382

IUPAC2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27F3N4O4/c1-19(2,3)18(29)24-8-4-5-17(28)26-11-9-25(10-12-26)15-7-6-14(20(21,22)23)13-16(15)27(30)31/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,29)
InChIKeyKQKAYNLVZJAKSH-UHFFFAOYSA-N
MW444.45 g/mol
LogP3.20
Rot. Bonds6

About 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide

2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide (PubChem CID 32745382) has the molecular formula C20H27F3N4O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide.

Molecular Properties

Compound Name2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
PubChem CID32745382
Molecular FormulaC20H27F3N4O4
Molecular Weight444.45 g/mol
Exact Mass444.20
IUPAC Name2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide
SMILESCC(C)(C)C(=O)NCCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27F3N4O4/c1-19(2,3)18(29)24-8-4-5-17(28)26-11-9-25(10-12-26)15-7-6-14(20(21,22)23)13-16(15)27(30)31/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,29)
InChIKeyKQKAYNLVZJAKSH-UHFFFAOYSA-N
XLogP3.20
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethyl-N-[4-[4-(2-nitrophenyl)piperazin-1-yl]-4-oxobutyl]propanamide
CID 38632796
4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxo-N-propylbutanamide
CID 56538301
N-butyl-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 36911796
2-tert-butylsulfanyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 112793759
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119268420
3-[[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]propanoic acid
CID 122019501
1-(4-methoxyphenyl)-5-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pentane-1,5-dione
CID 55913552
2-cyclopentyl-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 78772548
2-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 4822244
3-amino-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119684234
3-(3-methyl-1,2,4-oxadiazol-5-yl)-1-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 78862624
N-(6-methylheptan-2-yl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 42954158

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide?
The IUPAC name of 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide (CID 32745382) is 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide.
What is the SMILES notation for 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide?
The canonical SMILES for 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide is CC(C)(C)C(=O)NCCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide?
The InChIKey is KQKAYNLVZJAKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N4O4/c1-19(2,3)18(29)24-8-4-5-17(28)26-11-9-25(10-12-26)15-7-6-14(20(21,22)23)13-16(15)27(30)31/h6-7,13H,4-5,8-12H2,1-3H3,(H,24,29).
What are the key properties of 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide?
2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide has a molecular weight of 444.45 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-N-[4-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]-4-oxobutyl]propanamide is sourced from PubChem (CID 32745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).