[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone

C19H18F5N3O4 — CID 121290910

IUPAC[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(NOO)c(OC(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H18F5N3O4/c20-14-3-1-13(15(21)10-14)11-26-5-7-27(8-6-26)18(28)12-2-4-16(25-31-29)17(9-12)30-19(22,23)24/h1-4,9-10,25,29H,5-8,11H2
InChIKeyLIUHNRWUIPTGTN-UHFFFAOYSA-N
MW447.36 g/mol
LogP3.64
Rot. Bonds6

About [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone

[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone (PubChem CID 121290910) has the molecular formula C19H18F5N3O4 and a molecular weight of 447.36 g/mol. Its IUPAC name is [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
PubChem CID121290910
Molecular FormulaC19H18F5N3O4
Molecular Weight447.36 g/mol
Exact Mass447.12
IUPAC Name[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone
SMILESO=C(c1ccc(NOO)c(OC(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2F)CC1
InChIInChI=1S/C19H18F5N3O4/c20-14-3-1-13(15(21)10-14)11-26-5-7-27(8-6-26)18(28)12-2-4-16(25-31-29)17(9-12)30-19(22,23)24/h1-4,9-10,25,29H,5-8,11H2
InChIKeyLIUHNRWUIPTGTN-UHFFFAOYSA-N
XLogP3.64
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-[4-[(3,5-difluorophenyl)methyl]piperazine-1-carbonyl]-2-(trifluoromethoxy)phenyl]quinoline-8-sulfonamide
CID 134404664
(3,4-difluorophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23736422
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[3-fluoro-4-(quinolin-8-ylsulfanylamino)phenyl]methanone
CID 121290744
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 19291067
1-[4-(sulfinatoamino)-3-(trifluoromethoxy)benzoyl]-4-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperazine
CID 139375742
[4-[[4-fluoro-2-(trifluoromethoxy)phenyl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100688289
[4-(1H-imidazol-2-ylmethyl)piperazin-1-yl]-[4-(2H-quinolin-1-yl)-3-(trifluoromethoxy)phenyl]methanone
CID 141352183
(4-bromophenyl)-[4-[(2,5-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 23824420
(4-fluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 1131721
(3,4-difluorophenyl)-[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9069694
[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]-(4-iodophenyl)methanone
CID 31792217
N-[4-[4-[(2,4-difluorophenyl)methyl]piperazine-1-carbonyl]-2-fluorophenyl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzenesulfonamide
CID 139381660

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone (CID 121290910) is [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone is O=C(c1ccc(NOO)c(OC(F)(F)F)c1)N1CCN(Cc2ccc(F)cc2F)CC1.
What is the InChIKey of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is LIUHNRWUIPTGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F5N3O4/c20-14-3-1-13(15(21)10-14)11-26-5-7-27(8-6-26)18(28)12-2-4-16(25-31-29)17(9-12)30-19(22,23)24/h1-4,9-10,25,29H,5-8,11H2.
What are the key properties of [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone?
[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 447.36 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-[4-(hydroperoxyamino)-3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 121290910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).