4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide

C23H27F2N3O3 — CID 55483213

IUPAC4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
SMILESCNC(=O)C(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H27F2N3O3/c1-23(2,3)16-8-5-14(6-9-16)21(30)27-12-11-19(29)28-20(22(31)26-4)15-7-10-17(24)18(25)13-15/h5-10,13,20H,11-12H2,1-4H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyMNGKNGHZXXNEST-UHFFFAOYSA-N
MW431.48 g/mol
LogP2.99
Rot. Bonds7

About 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide

4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide (PubChem CID 55483213) has the molecular formula C23H27F2N3O3 and a molecular weight of 431.48 g/mol. Its IUPAC name is 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
PubChem CID55483213
Molecular FormulaC23H27F2N3O3
Molecular Weight431.48 g/mol
Exact Mass431.20
IUPAC Name4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide
SMILESCNC(=O)C(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1
InChIInChI=1S/C23H27F2N3O3/c1-23(2,3)16-8-5-14(6-9-16)21(30)27-12-11-19(29)28-20(22(31)26-4)15-7-10-17(24)18(25)13-15/h5-10,13,20H,11-12H2,1-4H3,(H,26,31)(H,27,30)(H,28,29)
InChIKeyMNGKNGHZXXNEST-UHFFFAOYSA-N
XLogP2.99
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-4-oxobutyl]benzamide
CID 55501712
N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]-2,4-difluorobenzamide
CID 55501871
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]-3-[2-nitro-4-(trifluoromethyl)anilino]propanamide
CID 55502080
3-chloro-N-[2-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl]benzamide
CID 134051673
N-[(1R)-1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]benzamide
CID 95402613
4-tert-butyl-N-[2-[[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]benzamide
CID 51966010
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[(4-fluorophenyl)sulfonylamino]propanamide
CID 55502156
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-4-(2,2,2-trifluoroethoxy)benzamide
CID 55629313
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3,5-bis(trifluoromethyl)benzamide
CID 55502073
N-[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 55501866
tert-butyl N-[4-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]carbamate
CID 55501862

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide?
The IUPAC name of 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide (CID 55483213) is 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide is CNC(=O)C(NC(=O)CCNC(=O)c1ccc(C(C)(C)C)cc1)c1ccc(F)c(F)c1.
What is the InChIKey of 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide?
The InChIKey is MNGKNGHZXXNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2N3O3/c1-23(2,3)16-8-5-14(6-9-16)21(30)27-12-11-19(29)28-20(22(31)26-4)15-7-10-17(24)18(25)13-15/h5-10,13,20H,11-12H2,1-4H3,(H,26,31)(H,27,30)(H,28,29).
What are the key properties of 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide?
4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide has a molecular weight of 431.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[3-[[1-(3,4-difluorophenyl)-2-(methylamino)-2-oxoethyl]amino]-3-oxopropyl]benzamide is sourced from PubChem (CID 55483213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).