N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

C20H18F6N2O4 — CID 3657845

IUPACN-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F6N2O4/c21-19(22,23)11-31-14-6-7-16(32-12-20(24,25)26)15(10-14)18(30)28-9-8-27-17(29)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,27,29)(H,28,30)
InChIKeyKBBKKIIBXASIFQ-UHFFFAOYSA-N
MW464.36 g/mol
LogP3.73
Rot. Bonds9

About N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide

N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide (PubChem CID 3657845) has the molecular formula C20H18F6N2O4 and a molecular weight of 464.36 g/mol. Its IUPAC name is N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
PubChem CID3657845
Molecular FormulaC20H18F6N2O4
Molecular Weight464.36 g/mol
Exact Mass464.12
IUPAC NameN-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C20H18F6N2O4/c21-19(22,23)11-31-14-6-7-16(32-12-20(24,25)26)15(10-14)18(30)28-9-8-27-17(29)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,27,29)(H,28,30)
InChIKeyKBBKKIIBXASIFQ-UHFFFAOYSA-N
XLogP3.73
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3782425
3-[[2,5-bis(2,2,2-trifluoroethoxy)benzoyl]amino]propanoic acid
CID 119177343
methane;N-propan-2-yl-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 158681446
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-2-chloroethanone
CID 12050208
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398
N'-(cyclopropanecarbonyl)-2,5-bis(2,2,2-trifluoroethoxy)benzohydrazide
CID 1491489
acetic acid;N-[[(2R)-piperidin-2-yl]methyl]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 73416119
N-(piperidin-2-ylmethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide;hydrobromide
CID 11705938
N-[(2,6-dichlorophenyl)methoxy]-2,5-bis(2,2,2-trifluoroethoxy)benzamide
CID 3816337
5-ethoxy-2-(2,2,2-trifluoroethoxy)benzoic acid
CID 23035342
2-(3-phenoxypropoxy)-N-(piperidin-2-ylmethyl)-5-(2,2,2-trifluoroethoxy)benzamide
CID 15055945
(E)-1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]-3-(2-methylphenyl)prop-2-en-1-one
CID 10136775

Frequently Asked Questions

What is the IUPAC name of N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide (CID 3657845) is N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide is O=C(NCCNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1ccccc1.
What is the InChIKey of N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is KBBKKIIBXASIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F6N2O4/c21-19(22,23)11-31-14-6-7-16(32-12-20(24,25)26)15(10-14)18(30)28-9-8-27-17(29)13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,27,29)(H,28,30).
What are the key properties of N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide?
N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 464.36 g/mol, XLogP of 3.73, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzamidoethyl)-2,5-bis(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 3657845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).