N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

C19H15F6N3O4 — CID 2977784

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15F6N3O4/c20-18(21,22)12-8-13(19(23,24)25)10-14(9-12)26-17(29)11-1-2-15(16(7-11)28(30)31)27-3-5-32-6-4-27/h1-2,7-10H,3-6H2,(H,26,29)
InChIKeyAQQWWJGIINFRIA-UHFFFAOYSA-N
MW463.33 g/mol
LogP4.72
Rot. Bonds4

About N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide

N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 2977784) has the molecular formula C19H15F6N3O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID2977784
Molecular FormulaC19H15F6N3O4
Molecular Weight463.33 g/mol
Exact Mass463.10
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H15F6N3O4/c20-18(21,22)12-8-13(19(23,24)25)10-14(9-12)26-17(29)11-1-2-15(16(7-11)28(30)31)27-3-5-32-6-4-27/h1-2,7-10H,3-6H2,(H,26,29)
InChIKeyAQQWWJGIINFRIA-UHFFFAOYSA-N
XLogP4.72
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.33
LogP ≤ 54.72
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-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
4-morpholin-4-yl-3-nitro-N-[[3-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 17103487
4-(azepan-1-yl)-3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 2948444
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3491966
N-(4-methylsulfonylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 18291350
N-(4-morpholin-4-yl-3-nitrophenyl)-4-nitrobenzamide
CID 17127125
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
N-(3-iodo-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 3299574

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide (CID 2977784) is N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is AQQWWJGIINFRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F6N3O4/c20-18(21,22)12-8-13(19(23,24)25)10-14(9-12)26-17(29)11-1-2-15(16(7-11)28(30)31)27-3-5-32-6-4-27/h1-2,7-10H,3-6H2,(H,26,29).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 463.33 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 2977784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).