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

C20H22F2N4O3 — CID 55651965

IUPACN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide
SMILESCNC(=O)C(NC(=O)c1cccc(NC(=O)NC(C)C)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O3/c1-11(2)24-20(29)25-14-6-4-5-13(9-14)18(27)26-17(19(28)23-3)12-7-8-15(21)16(22)10-12/h4-11,17H,1-3H3,(H,23,28)(H,26,27)(H2,24,25,29)
InChIKeyJGTXGQQLRYQKJA-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.71
Rot. Bonds6

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

N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide (PubChem CID 55651965) has the molecular formula C20H22F2N4O3 and a molecular weight of 404.42 g/mol. Its IUPAC name is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide
PubChem CID55651965
Molecular FormulaC20H22F2N4O3
Molecular Weight404.42 g/mol
Exact Mass404.17
IUPAC NameN-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide
SMILESCNC(=O)C(NC(=O)c1cccc(NC(=O)NC(C)C)c1)c1ccc(F)c(F)c1
InChIInChI=1S/C20H22F2N4O3/c1-11(2)24-20(29)25-14-6-4-5-13(9-14)18(27)26-17(19(28)23-3)12-7-8-15(21)16(22)10-12/h4-11,17H,1-3H3,(H,23,28)(H,26,27)(H2,24,25,29)
InChIKeyJGTXGQQLRYQKJA-UHFFFAOYSA-N
XLogP2.71
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methoxymethyl)benzamide
CID 134051659
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 134051669
N-[1-(3,4-difluorophenyl)ethyl]-3-(2,2-dimethylpropanoylamino)benzamide
CID 134057320
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-phenylmethoxybenzamide
CID 55501489
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 55502073
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
3-[(4-chlorophenyl)carbamoylamino]-N-propan-2-ylbenzamide
CID 17197361
N-methoxy-3-(propan-2-ylcarbamoylamino)benzamide
CID 38039799
tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 55501862
4-chloro-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-2-fluorobenzamide
CID 78834572
4-(difluoromethoxy)-N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-methoxybenzamide
CID 55483410

Frequently Asked Questions

What is the IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide?
The IUPAC name of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide (CID 55651965) is N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide.
What is the SMILES notation for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide?
The canonical SMILES for N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide is CNC(=O)C(NC(=O)c1cccc(NC(=O)NC(C)C)c1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide?
The InChIKey is JGTXGQQLRYQKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N4O3/c1-11(2)24-20(29)25-14-6-4-5-13(9-14)18(27)26-17(19(28)23-3)12-7-8-15(21)16(22)10-12/h4-11,17H,1-3H3,(H,23,28)(H,26,27)(H2,24,25,29).
What are the key properties of N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide?
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-(propan-2-ylcarbamoylamino)benzamide has a molecular weight of 404.42 g/mol, XLogP of 2.71, 6 rotatable bonds, 4 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]-3-(propan-2-ylcarbamoylamino)benzamide is sourced from PubChem (CID 55651965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).