3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

C26H21F6N3O6 — CID 16761441

IUPAC3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21F6N3O6/c1-39-23-12-15(2-6-22(23)41-21-7-3-16(25(27,28)29)13-20(21)35(37)38)24(36)33-17-4-5-19(18(14-17)26(30,31)32)34-8-10-40-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,33,36)
InChIKeyPKSJMLYDGDJKBG-UHFFFAOYSA-N
MW585.46 g/mol
LogP6.52
Rot. Bonds7

About 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide

3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (PubChem CID 16761441) has the molecular formula C26H21F6N3O6 and a molecular weight of 585.46 g/mol. Its IUPAC name is 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.

Molecular Properties

Compound Name3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
PubChem CID16761441
Molecular FormulaC26H21F6N3O6
Molecular Weight585.46 g/mol
Exact Mass585.13
IUPAC Name3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C26H21F6N3O6/c1-39-23-12-15(2-6-22(23)41-21-7-3-16(25(27,28)29)13-20(21)35(37)38)24(36)33-17-4-5-19(18(14-17)26(30,31)32)34-8-10-40-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,33,36)
InChIKeyPKSJMLYDGDJKBG-UHFFFAOYSA-N
XLogP6.52
TPSA103.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.46
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
3-methoxy-N-(4-methoxyphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1255593
N-(3-bromophenyl)-3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 16761451
3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]-N-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]benzamide
CID 132957395
N-[3,5-bis(trifluoromethyl)phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2977784
4-methoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127079
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111
ethyl 5-[(4-methoxy-3-nitrobenzoyl)amino]-2-morpholin-4-ylbenzoate
CID 4909958
4-methoxy-3-nitro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1421624
N-(3-methoxy-4-methylphenyl)-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide
CID 1328913
N-(4-methoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2964862
4-[3-[hydroxy(oxido)amino]-5-(trifluoromethyl)phenoxy]-3-methoxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 163155640

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The IUPAC name of 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide (CID 16761441) is 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide.
What is the SMILES notation for 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The canonical SMILES for 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is COc1cc(C(=O)Nc2ccc(N3CCOCC3)c(C(F)(F)F)c2)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
The InChIKey is PKSJMLYDGDJKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F6N3O6/c1-39-23-12-15(2-6-22(23)41-21-7-3-16(25(27,28)29)13-20(21)35(37)38)24(36)33-17-4-5-19(18(14-17)26(30,31)32)34-8-10-40-11-9-34/h2-7,12-14H,8-11H2,1H3,(H,33,36).
What are the key properties of 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide?
3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide has a molecular weight of 585.46 g/mol, XLogP of 6.52, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-N-[4-morpholin-4-yl-3-(trifluoromethyl)phenyl]-4-[2-nitro-4-(trifluoromethyl)phenoxy]benzamide is sourced from PubChem (CID 16761441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).