N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

C16H20F3N5O4 — CID 31376867

IUPACN-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCCNC(=O)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20F3N5O4/c1-2-20-15(26)21-14(25)10-22-5-7-23(8-6-22)12-4-3-11(16(17,18)19)9-13(12)24(27)28/h3-4,9H,2,5-8,10H2,1H3,(H2,20,21,25,26)
InChIKeyXVVIVCQVJPCULB-UHFFFAOYSA-N
MW403.36 g/mol
LogP1.58
Rot. Bonds5

About N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide

N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (PubChem CID 31376867) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
PubChem CID31376867
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC NameN-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
SMILESCCNC(=O)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H20F3N5O4/c1-2-20-15(26)21-14(25)10-22-5-7-23(8-6-22)12-4-3-11(16(17,18)19)9-13(12)24(27)28/h3-4,9H,2,5-8,10H2,1H3,(H2,20,21,25,26)
InChIKeyXVVIVCQVJPCULB-UHFFFAOYSA-N
XLogP1.58
TPSA107.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376628
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]-N-propan-2-ylacetamide
CID 25333213
N-(2-nitrophenyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376638
N-(2-cyano-3-methylbutan-2-yl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 55356771
N-(benzylcarbamoyl)-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]propanamide
CID 46551379
N-[2,6-di(propan-2-yl)phenyl]-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide
CID 31376727
2-[[2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetyl]amino]benzamide
CID 46689434
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
N-[2-(ethylamino)ethyl]-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-4-carboxamide
CID 119506614
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-ium-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8593075
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetonitrile
CID 2742058

Frequently Asked Questions

What is the IUPAC name of N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide (CID 31376867) is N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is CCNC(=O)NC(=O)CN1CCN(c2ccc(C(F)(F)F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
The InChIKey is XVVIVCQVJPCULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O4/c1-2-20-15(26)21-14(25)10-22-5-7-23(8-6-22)12-4-3-11(16(17,18)19)9-13(12)24(27)28/h3-4,9H,2,5-8,10H2,1H3,(H2,20,21,25,26).
What are the key properties of N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide?
N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide has a molecular weight of 403.36 g/mol, XLogP of 1.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(ethylcarbamoyl)-2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 31376867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).