N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide

C28H26F3N5O7 — CID 18354956

IUPACN-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(C(=O)N(C)c2ccccc2N2CCOCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C28H26F3N5O7/c1-34(20-7-3-4-8-21(20)35-12-14-43-15-13-35)26(38)17-10-11-19(23(16-17)42-2)32-25(37)18-6-5-9-22(36(40)41)24(18)33-27(39)28(29,30)31/h3-11,16H,12-15H2,1-2H3,(H,32,37)(H,33,39)
InChIKeyYONSYHAGRGNXSA-UHFFFAOYSA-N
MW601.54 g/mol
LogP4.47
Rot. Bonds8

About N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide

N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide (PubChem CID 18354956) has the molecular formula C28H26F3N5O7 and a molecular weight of 601.54 g/mol. Its IUPAC name is N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide.

Molecular Properties

Compound NameN-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide
PubChem CID18354956
Molecular FormulaC28H26F3N5O7
Molecular Weight601.54 g/mol
Exact Mass601.18
IUPAC NameN-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide
SMILESCOc1cc(C(=O)N(C)c2ccccc2N2CCOCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1NC(=O)C(F)(F)F
InChIInChI=1S/C28H26F3N5O7/c1-34(20-7-3-4-8-21(20)35-12-14-43-15-13-35)26(38)17-10-11-19(23(16-17)42-2)32-25(37)18-6-5-9-22(36(40)41)24(18)33-27(39)28(29,30)31/h3-11,16H,12-15H2,1-2H3,(H,32,37)(H,33,39)
InChIKeyYONSYHAGRGNXSA-UHFFFAOYSA-N
XLogP4.47
TPSA143.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
The IUPAC name of N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide (CID 18354956) is N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide.
What is the SMILES notation for N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
The canonical SMILES for N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide is COc1cc(C(=O)N(C)c2ccccc2N2CCOCC2)ccc1NC(=O)c1cccc([N+](=O)[O-])c1NC(=O)C(F)(F)F.
What is the InChIKey of N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
The InChIKey is YONSYHAGRGNXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N5O7/c1-34(20-7-3-4-8-21(20)35-12-14-43-15-13-35)26(38)17-10-11-19(23(16-17)42-2)32-25(37)18-6-5-9-22(36(40)41)24(18)33-27(39)28(29,30)31/h3-11,16H,12-15H2,1-2H3,(H,32,37)(H,33,39).
What are the key properties of N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide?
N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide has a molecular weight of 601.54 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methoxy-4-[methyl-(2-morpholin-4-ylphenyl)carbamoyl]phenyl]-3-nitro-2-[(2,2,2-trifluoroacetyl)amino]benzamide is sourced from PubChem (CID 18354956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).