5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide

C21H21F6N3O3 — CID 3905630

IUPAC5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C
InChIInChI=1S/C21H21F6N3O3/c1-30(2)17-5-4-15(11-16(17)19(32)28-6-7-33-3)29-18(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h4-5,8-11H,6-7H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyNYVFMPLRFDLCOU-UHFFFAOYSA-N
MW477.41 g/mol
LogP4.42
Rot. Bonds7

About 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide

5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide (PubChem CID 3905630) has the molecular formula C21H21F6N3O3 and a molecular weight of 477.41 g/mol. Its IUPAC name is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide.

Molecular Properties

Compound Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
PubChem CID3905630
Molecular FormulaC21H21F6N3O3
Molecular Weight477.41 g/mol
Exact Mass477.15
IUPAC Name5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
SMILESCOCCNC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C
InChIInChI=1S/C21H21F6N3O3/c1-30(2)17-5-4-15(11-16(17)19(32)28-6-7-33-3)29-18(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h4-5,8-11H,6-7H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyNYVFMPLRFDLCOU-UHFFFAOYSA-N
XLogP4.42
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.41
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(dimethylamino)-N-(2-methoxyethyl)-5-[(4-methylbenzoyl)amino]benzamide
CID 4036231
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-N-(2-methoxyethyl)-2-pyrrolidin-1-ylbenzamide
CID 5134042
N-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)phenyl]-4-methyl-3-nitrobenzamide
CID 42747549
5-(butylcarbamoylamino)-2-(dimethylamino)-N-(2-methoxyethyl)benzamide
CID 3667525
2-(dimethylamino)-N-propyl-5-[[3-(trifluoromethyl)phenyl]carbamoylamino]benzamide
CID 42659116
ethyl 4-[4-(dimethylamino)-3-(2-methoxyethylcarbamoyl)anilino]-4-oxobutanoate
CID 42747552
2-(dimethylamino)-N-(3-methoxypropyl)-5-[(4-nitrobenzoyl)amino]benzamide
CID 3938181
N-(2-methoxyethyl)-2-pyrrolidin-1-yl-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 42755996
5-[(4-chlorobenzoyl)amino]-2-(dimethylamino)-N-propylbenzamide
CID 3943330
N-(4-acetamidophenyl)-3,5-bis(trifluoromethyl)benzamide
CID 4842174
2-(dimethylamino)-N-(pyridin-3-ylmethyl)-5-[[3-(trifluoromethyl)benzoyl]amino]benzamide
CID 42747627
5-[(3,4-dichlorophenyl)carbamoylamino]-2-(dimethylamino)-N-(3-methoxypropyl)benzamide
CID 4002462

Frequently Asked Questions

What is the IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide?
The IUPAC name of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide (CID 3905630) is 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide.
What is the SMILES notation for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide?
The canonical SMILES for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide is COCCNC(=O)c1cc(NC(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1N(C)C.
What is the InChIKey of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide?
The InChIKey is NYVFMPLRFDLCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N3O3/c1-30(2)17-5-4-15(11-16(17)19(32)28-6-7-33-3)29-18(31)12-8-13(20(22,23)24)10-14(9-12)21(25,26)27/h4-5,8-11H,6-7H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide?
5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide has a molecular weight of 477.41 g/mol, XLogP of 4.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3,5-bis(trifluoromethyl)benzoyl]amino]-2-(dimethylamino)-N-(2-methoxyethyl)benzamide is sourced from PubChem (CID 3905630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).