N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide

C18H15F5N2O3 — CID 55629313

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(OCC(F)(F)F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F5N2O3/c1-24-17(27)15(11-4-7-13(19)14(20)8-11)25-16(26)10-2-5-12(6-3-10)28-9-18(21,22)23/h2-8,15H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyMGWQSHXNGOGQQS-UHFFFAOYSA-N
MW402.32 g/mol
LogP3.12
Rot. Bonds6

About N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 55629313) has the molecular formula C18H15F5N2O3 and a molecular weight of 402.32 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
PubChem CID55629313
Molecular FormulaC18H15F5N2O3
Molecular Weight402.32 g/mol
Exact Mass402.10
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
SMILESCNC(=O)C(NC(=O)c1ccc(OCC(F)(F)F)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C18H15F5N2O3/c1-24-17(27)15(11-4-7-13(19)14(20)8-11)25-16(26)10-2-5-12(6-3-10)28-9-18(21,22)23/h2-8,15H,9H2,1H3,(H,24,27)(H,25,26)
InChIKeyMGWQSHXNGOGQQS-UHFFFAOYSA-N
XLogP3.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 55502073
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 55501862
4-butoxy-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 55483855
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzamide
CID 55518292
4-(difluoromethoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methoxybenzamide
CID 55483410
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-phenylmethoxybenzamide
CID 55501489
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2-methoxyethylsulfamoyl)benzamide
CID 55502416
2-(3,4-difluorophenyl)-2-[[2-(4-iodophenoxy)acetyl]amino]-N-methylacetamide
CID 55502598
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methoxymethyl)benzamide
CID 134051659
4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
CID 55483213
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide (CID 55629313) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide is CNC(=O)C(NC(=O)c1ccc(OCC(F)(F)F)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is MGWQSHXNGOGQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F5N2O3/c1-24-17(27)15(11-4-7-13(19)14(20)8-11)25-16(26)10-2-5-12(6-3-10)28-9-18(21,22)23/h2-8,15H,9H2,1H3,(H,24,27)(H,25,26).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 402.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 55629313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).