(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone

C25H23ClF2N4O3 — CID 3285063

IUPAC(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
SMILESCC(Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H23ClF2N4O3/c1-16(17-5-3-2-4-6-17)29-23-13-18(7-8-24(23)32(34)35)30-9-11-31(12-10-30)25(33)19-14-21(27)22(28)15-20(19)26/h2-8,13-16,29H,9-12H2,1H3
InChIKeyFODVQDZJVJGBFM-UHFFFAOYSA-N
MW500.93 g/mol
LogP5.66
Rot. Bonds6

About (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone

(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone (PubChem CID 3285063) has the molecular formula C25H23ClF2N4O3 and a molecular weight of 500.93 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
PubChem CID3285063
Molecular FormulaC25H23ClF2N4O3
Molecular Weight500.93 g/mol
Exact Mass500.14
IUPAC Name(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone
SMILESCC(Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C25H23ClF2N4O3/c1-16(17-5-3-2-4-6-17)29-23-13-18(7-8-24(23)32(34)35)30-9-11-31(12-10-30)25(33)19-14-21(27)22(28)15-20(19)26/h2-8,13-16,29H,9-12H2,1H3
InChIKeyFODVQDZJVJGBFM-UHFFFAOYSA-N
XLogP5.66
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.93
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

(3-fluorophenyl)-[4-[4-nitro-3-[[(1S)-1-phenylethyl]amino]phenyl]piperazin-1-yl]methanone
CID 41140902
[4-[3-[[(1R)-1-(1-adamantyl)ethyl]amino]-4-nitrophenyl]piperazin-1-yl]-(2-chloro-4,5-difluorophenyl)methanone
CID 98076579
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
(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
5-morpholin-4-yl-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 7099647
5-[4-(benzenesulfonyl)piperazin-1-yl]-2-nitro-N-[(1S)-1-phenylethyl]aniline
CID 40871745
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-(4-methylsulfanylphenyl)sulfonylpiperazin-1-yl]-2-nitro-N-[(1R)-1-phenylethyl]aniline
CID 40733521
5-(1,4-diazepan-1-yl)-2-nitro-N-(1-phenylethyl)aniline
CID 58707294

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone (CID 3285063) is (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone is CC(Nc1cc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)ccc1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone?
The InChIKey is FODVQDZJVJGBFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O3/c1-16(17-5-3-2-4-6-17)29-23-13-18(7-8-24(23)32(34)35)30-9-11-31(12-10-30)25(33)19-14-21(27)22(28)15-20(19)26/h2-8,13-16,29H,9-12H2,1H3.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone has a molecular weight of 500.93 g/mol, XLogP of 5.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[4-[4-nitro-3-(1-phenylethylamino)phenyl]piperazin-1-yl]methanone is sourced from PubChem (CID 3285063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).