(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone

C25H25FN4O3 — CID 41140902

IUPAC(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
SMILESC[C@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H25FN4O3/c1-18(19-6-3-2-4-7-19)27-23-17-22(10-11-24(23)30(32)33)28-12-14-29(15-13-28)25(31)20-8-5-9-21(26)16-20/h2-11,16-18,27H,12-15H2,1H3/t18-/m0/s1
InChIKeyAZXFKCLPODKETR-SFHVURJKSA-N
MW448.50 g/mol
LogP4.87
Rot. Bonds6

About (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone

(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone (PubChem CID 41140902) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
PubChem CID41140902
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
SMILESC[C@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H25FN4O3/c1-18(19-6-3-2-4-7-19)27-23-17-22(10-11-24(23)30(32)33)28-12-14-29(15-13-28)25(31)20-8-5-9-21(26)16-20/h2-11,16-18,27H,12-15H2,1H3/t18-/m0/s1
InChIKeyAZXFKCLPODKETR-SFHVURJKSA-N
XLogP4.87
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(4-ethylphenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 2943108
(4-ethylphenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 40994648
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
CID 3285063
1-[4-[4-nitro-3-[[(1R)-1-phenylethyl]amino]phenyl]piperazin-1-yl]propan-1-one
CID 7124481
[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]-thiophen-2-ylmethanone
CID 41186685
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
2-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]ethanol
CID 2906270
5-(4-ethylsulfonylpiperazin-1-yl)-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 7112134
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
[4-[3-(2,2-dimethylpropylamino)-4-nitrophenyl]piperazin-1-yl]-phenylmethanone
CID 2973637
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294
(3-chlorophenyl)-[4-[3-(2-methylpropylamino)-4-nitrophenyl]piperazin-1-yl]methanone
CID 7342325

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
The IUPAC name of (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone (CID 41140902) is (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone is C[C@H](Nc1cc(N2CCN(C(=O)c3cccc(F)c3)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
The InChIKey is AZXFKCLPODKETR-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-18(19-6-3-2-4-7-19)27-23-17-22(10-11-24(23)30(32)33)28-12-14-29(15-13-28)25(31)20-8-5-9-21(26)16-20/h2-11,16-18,27H,12-15H2,1H3/t18-/m0/s1.
What are the key properties of (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone?
(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone has a molecular weight of 448.50 g/mol, XLogP of 4.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 41140902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).