(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone

C18H16ClF2N3O3 — CID 7083797

IUPAC(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H16ClF2N3O3/c1-11-10-22(12-2-4-13(5-3-12)24(26)27)6-7-23(11)18(25)14-8-16(20)17(21)9-15(14)19/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyJSINWULXYRTFQS-NSHDSACASA-N
MW395.79 g/mol
LogP3.88
Rot. Bonds3

About (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone

(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone (PubChem CID 7083797) has the molecular formula C18H16ClF2N3O3 and a molecular weight of 395.79 g/mol. Its IUPAC name is (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
PubChem CID7083797
Molecular FormulaC18H16ClF2N3O3
Molecular Weight395.79 g/mol
Exact Mass395.08
IUPAC Name(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1cc(F)c(F)cc1Cl
InChIInChI=1S/C18H16ClF2N3O3/c1-11-10-22(12-2-4-13(5-3-12)24(26)27)6-7-23(11)18(25)14-8-16(20)17(21)9-15(14)19/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1
InChIKeyJSINWULXYRTFQS-NSHDSACASA-N
XLogP3.88
TPSA66.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.79
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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

[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-phenylmethanone
CID 7289674
[(2S)-4-(2-chloro-4-nitrophenyl)-2-methylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 11881636
imidazol-1-yl-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 28947281
tert-butyl (2S)-4-(4-aminophenyl)-2-methylpiperazine-1-carboxylate;tert-butyl (2S)-2-methyl-4-(4-nitrophenyl)piperazine-1-carboxylate;sulfane
CID 162058043
[(2S)-4-[6-(2-chloro-4-fluorophenoxy)pyrimidin-4-yl]-2-methylpiperazin-1-yl]-(4-nitrophenyl)methanone
CID 93296764
2-(difluoromethyl)-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 139389840
2-methyl-4-(4-nitrophenyl)morpholine
CID 71113420
2,6-dimethyl-4-(4-nitrophenyl)piperazine-1-carboxylic acid
CID 22134719
1-(2-chloro-4,5-difluorobenzoyl)-4-methylpiperidine-2-carboxylic acid
CID 114421364
(2-chloro-4,5-difluorophenyl)-[(3R,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 29056304
1-[(2R)-4-(2-fluoro-4-nitrophenyl)-2-methylpiperazin-1-yl]-2-phenylethanone
CID 7428699
(2S,4R)-1-(2-chloro-5-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841965

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
The IUPAC name of (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone (CID 7083797) is (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone.
What is the SMILES notation for (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
The canonical SMILES for (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone is C[C@H]1CN(c2ccc([N+](=O)[O-])cc2)CCN1C(=O)c1cc(F)c(F)cc1Cl.
What is the InChIKey of (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
The InChIKey is JSINWULXYRTFQS-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClF2N3O3/c1-11-10-22(12-2-4-13(5-3-12)24(26)27)6-7-23(11)18(25)14-8-16(20)17(21)9-15(14)19/h2-5,8-9,11H,6-7,10H2,1H3/t11-/m0/s1.
What are the key properties of (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone?
(2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone has a molecular weight of 395.79 g/mol, XLogP of 3.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4,5-difluorophenyl)-[(2S)-2-methyl-4-(4-nitrophenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 7083797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).