4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide

C15H18Cl3N3O4 — CID 27340054

IUPAC4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
SMILESC[C@@H]1CN([C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)C[C@H](C)O1
InChIInChI=1S/C15H18Cl3N3O4/c1-9-7-20(8-10(2)25-9)14(15(16,17)18)19-13(22)11-3-5-12(6-4-11)21(23)24/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)/t9-,10+,14-/m1/s1
InChIKeyNYFHBIAJUKMRKB-ISTVAULSSA-N
MW410.69 g/mol
LogP3.13
Rot. Bonds4

About 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide

4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide (PubChem CID 27340054) has the molecular formula C15H18Cl3N3O4 and a molecular weight of 410.69 g/mol. Its IUPAC name is 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
PubChem CID27340054
Molecular FormulaC15H18Cl3N3O4
Molecular Weight410.69 g/mol
Exact Mass409.04
IUPAC Name4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide
SMILESC[C@@H]1CN([C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)C[C@H](C)O1
InChIInChI=1S/C15H18Cl3N3O4/c1-9-7-20(8-10(2)25-9)14(15(16,17)18)19-13(22)11-3-5-12(6-4-11)21(23)24/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)/t9-,10+,14-/m1/s1
InChIKeyNYFHBIAJUKMRKB-ISTVAULSSA-N
XLogP3.13
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.69
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-nitro-N-[(1R)-2,2,2-trichloro-1-hydroxyethyl]benzamide
CID 786413
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]ethyl]benzamide
CID 98481062
N-[2,2,2-trichloro-1-(2,6-dimethylmorpholin-4-yl)ethyl]acetamide
CID 3103514
3-nitro-N-[(1S)-2,2,2-trichloro-1-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 34314741
(2R)-2-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-N-(4-nitrophenyl)propanamide
CID 25401165
N-[(2R)-3-methylbutan-2-yl]-4-nitrobenzamide
CID 92515236
(2R,6R)-2,6-dimethyl-4-(4-nitrophenyl)morpholine
CID 7062388
N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
(Z)-2-cyano-3-(2,6-dimethylmorpholin-4-yl)-N-(4-nitrophenyl)prop-2-enamide
CID 108852902
N-[(2S)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]propyl]-4-nitrobenzenesulfonamide
CID 34115064
N-benzhydryl-4-nitrobenzamide
CID 676068
4-nitro-N-trimethylsilylbenzamide
CID 12726300

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide?
The IUPAC name of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide (CID 27340054) is 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide.
What is the SMILES notation for 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide?
The canonical SMILES for 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide is C[C@@H]1CN([C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2)C(Cl)(Cl)Cl)C[C@H](C)O1.
What is the InChIKey of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide?
The InChIKey is NYFHBIAJUKMRKB-ISTVAULSSA-N. The full InChI is InChI=1S/C15H18Cl3N3O4/c1-9-7-20(8-10(2)25-9)14(15(16,17)18)19-13(22)11-3-5-12(6-4-11)21(23)24/h3-6,9-10,14H,7-8H2,1-2H3,(H,19,22)/t9-,10+,14-/m1/s1.
What are the key properties of 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide?
4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide has a molecular weight of 410.69 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N-[(1R)-2,2,2-trichloro-1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]ethyl]benzamide is sourced from PubChem (CID 27340054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).