1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

C19H25F3N4O3 — CID 55987366

IUPAC1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCCCCC1
InChIInChI=1S/C19H25F3N4O3/c20-19(21,22)16-13-15(26(28)29)5-6-17(16)24-11-9-23(10-12-24)14-18(27)25-7-3-1-2-4-8-25/h5-6,13H,1-4,7-12,14H2
InChIKeyNICSNRYFQOSSJA-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.14
Rot. Bonds4

About 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone

1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (PubChem CID 55987366) has the molecular formula C19H25F3N4O3 and a molecular weight of 414.43 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
PubChem CID55987366
Molecular FormulaC19H25F3N4O3
Molecular Weight414.43 g/mol
Exact Mass414.19
IUPAC Name1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
SMILESO=C(CN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCCCCC1
InChIInChI=1S/C19H25F3N4O3/c20-19(21,22)16-13-15(26(28)29)5-6-17(16)24-11-9-23(10-12-24)14-18(27)25-7-3-1-2-4-8-25/h5-6,13H,1-4,7-12,14H2
InChIKeyNICSNRYFQOSSJA-UHFFFAOYSA-N
XLogP3.14
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-[4-(2,4-dinitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 35416858
4-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]phenol
CID 52731616
2-[4-[2-(4-methylpiperidin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428060
tert-butyl 4-[[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 177301053
(3R)-1-[4-nitro-2-(trifluoromethyl)phenyl]piperidine-3-carboxylic acid
CID 51984220
2-[4-(4-fluoro-2-nitrophenyl)-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 134060097
2-[4-(2-chloro-5-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 134025169
2-[4-(4-nitrobenzoyl)piperazin-1-yl]-1-piperidin-1-ylethanone
CID 26999273
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
benzyl 4-[4-nitro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 130303006
furan-2-yl-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 2917079
2-[4-[2-(4-nitrophenyl)sulfanylacetyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 46817248

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone (CID 55987366) is 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is O=C(CN1CCN(c2ccc([N+](=O)[O-])cc2C(F)(F)F)CC1)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
The InChIKey is NICSNRYFQOSSJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N4O3/c20-19(21,22)16-13-15(26(28)29)5-6-17(16)24-11-9-23(10-12-24)14-18(27)25-7-3-1-2-4-8-25/h5-6,13H,1-4,7-12,14H2.
What are the key properties of 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone?
1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone has a molecular weight of 414.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-[4-[4-nitro-2-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 55987366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).