N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide

C23H28FN3O3 — CID 47000535

IUPACN'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide
SMILESCc1ccc(F)cc1NC(=O)C(C)NC(=O)CCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C23H28FN3O3/c1-14(2)18-7-5-6-8-19(18)26-22(29)12-11-21(28)25-16(4)23(30)27-20-13-17(24)10-9-15(20)3/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyDIQPNSCUAHDLKI-UHFFFAOYSA-N
MW413.49 g/mol
LogP4.12
Rot. Bonds8

About N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide

N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide (PubChem CID 47000535) has the molecular formula C23H28FN3O3 and a molecular weight of 413.49 g/mol. Its IUPAC name is N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide.

Molecular Properties

Compound NameN'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide
PubChem CID47000535
Molecular FormulaC23H28FN3O3
Molecular Weight413.49 g/mol
Exact Mass413.21
IUPAC NameN'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide
SMILESCc1ccc(F)cc1NC(=O)C(C)NC(=O)CCC(=O)Nc1ccccc1C(C)C
InChIInChI=1S/C23H28FN3O3/c1-14(2)18-7-5-6-8-19(18)26-22(29)12-11-21(28)25-16(4)23(30)27-20-13-17(24)10-9-15(20)3/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,28)(H,26,29)(H,27,30)
InChIKeyDIQPNSCUAHDLKI-UHFFFAOYSA-N
XLogP4.12
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,4-difluoroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 109036753
2-fluoro-N-[(2S)-1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 51604994
N-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 42939047
3-(3,5-dimethylanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 109035686
N-(5-fluoro-2-methylphenyl)-3-(2-oxo-1-pyridinyl)propanamide
CID 86979424
N-(5-fluoro-2-methylphenyl)-4-(4-fluorophenyl)-4-oxobutanamide
CID 9211912
N-(4-fluorophenyl)-N'-(2-propan-2-ylphenyl)propanediamide
CID 108954266
N-(2-propan-2-ylphenyl)propanamide
CID 723442
3-(3,4-difluoroanilino)-N-(2-propan-2-ylphenyl)propanamide
CID 109036765
3-amino-N-(2-propan-2-ylphenyl)propanamide;hydrochloride
CID 71828995
(2S)-2-chloro-N-[3-oxo-3-(2-propan-2-ylanilino)propyl]propanamide
CID 26584984
4-(methylamino)-N-(2-propan-2-ylphenyl)butanamide
CID 54924530

Frequently Asked Questions

What is the IUPAC name of N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide?
The IUPAC name of N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide (CID 47000535) is N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide.
What is the SMILES notation for N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide?
The canonical SMILES for N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide is Cc1ccc(F)cc1NC(=O)C(C)NC(=O)CCC(=O)Nc1ccccc1C(C)C.
What is the InChIKey of N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide?
The InChIKey is DIQPNSCUAHDLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN3O3/c1-14(2)18-7-5-6-8-19(18)26-22(29)12-11-21(28)25-16(4)23(30)27-20-13-17(24)10-9-15(20)3/h5-10,13-14,16H,11-12H2,1-4H3,(H,25,28)(H,26,29)(H,27,30).
What are the key properties of N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide?
N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide has a molecular weight of 413.49 g/mol, XLogP of 4.12, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(5-fluoro-2-methylanilino)-1-oxopropan-2-yl]-N-(2-propan-2-ylphenyl)butanediamide is sourced from PubChem (CID 47000535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).