4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide

C20H22FN3O4 — CID 9144857

IUPAC4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
SMILESCc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22FN3O4/c1-14-2-4-15(5-3-14)18(13-23-8-10-28-11-9-23)22-20(25)16-6-7-17(21)19(12-16)24(26)27/h2-7,12,18H,8-11,13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyARPUNHNIPSIUBK-SFHVURJKSA-N
MW387.41 g/mol
LogP2.85
Rot. Bonds6

About 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide

4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide (PubChem CID 9144857) has the molecular formula C20H22FN3O4 and a molecular weight of 387.41 g/mol. Its IUPAC name is 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
PubChem CID9144857
Molecular FormulaC20H22FN3O4
Molecular Weight387.41 g/mol
Exact Mass387.16
IUPAC Name4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide
SMILESCc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H22FN3O4/c1-14-2-4-15(5-3-14)18(13-23-8-10-28-11-9-23)22-20(25)16-6-7-17(21)19(12-16)24(26)27/h2-7,12,18H,8-11,13H2,1H3,(H,22,25)/t18-/m0/s1
InChIKeyARPUNHNIPSIUBK-SFHVURJKSA-N
XLogP2.85
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 52.85
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

3-methyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-4-nitrobenzamide
CID 9148512
3,4-dimethyl-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 9144477
4-fluoro-3-nitro-N-(1-pyrrolidin-1-ylpropan-2-yl)benzamide
CID 61217350
N-[(1R)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148292
N-[(1S)-2-morpholin-4-yl-1-phenylethyl]-3-nitrobenzamide
CID 9148289
N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]-4-(piperidin-1-ylmethyl)benzamide
CID 24654813
4-(diethylaminomethyl)-N-[1-(4-methylphenyl)-2-morpholin-4-ylethyl]benzamide
CID 42958898
3,5-dimethyl-N-[(1S)-2-morpholin-4-yl-1-phenylethyl]benzamide
CID 25485403
N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-5-nitro-1H-indazole-3-carboxamide
CID 39460092
4-chloro-N-[(1S)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(2-oxopyrrolidin-1-yl)benzamide
CID 31383538
N-[2-[[1-(4-methylphenyl)-2-morpholin-4-ylethyl]amino]-2-oxoethyl]-4-(trifluoromethyl)benzamide
CID 47011909
4-methyl-N-[1-(4-morpholin-4-ylphenyl)ethyl]-3-nitrobenzamide
CID 48663876

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
The IUPAC name of 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide (CID 9144857) is 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide.
What is the SMILES notation for 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
The canonical SMILES for 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide is Cc1ccc([C@H](CN2CCOCC2)NC(=O)c2ccc(F)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
The InChIKey is ARPUNHNIPSIUBK-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22FN3O4/c1-14-2-4-15(5-3-14)18(13-23-8-10-28-11-9-23)22-20(25)16-6-7-17(21)19(12-16)24(26)27/h2-7,12,18H,8-11,13H2,1H3,(H,22,25)/t18-/m0/s1.
What are the key properties of 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide?
4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide has a molecular weight of 387.41 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[(1R)-1-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-nitrobenzamide is sourced from PubChem (CID 9144857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).