N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide

C28H31FN4O3 — CID 3205051

IUPACN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(F)c2)cc1
InChIInChI=1S/C28H31FN4O3/c1-19-11-13-20(14-12-19)26(27(36)32-28(2,3)4)33(22-9-7-8-21(29)18-22)25(35)16-15-24(34)31-23-10-5-6-17-30-23/h5-14,17-18,26H,15-16H2,1-4H3,(H,32,36)(H,30,31,34)
InChIKeyQXPLFNNUCQBINZ-UHFFFAOYSA-N
MW490.58 g/mol
LogP4.94
Rot. Bonds8

About N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide

N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205051) has the molecular formula C28H31FN4O3 and a molecular weight of 490.58 g/mol. Its IUPAC name is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205051
Molecular FormulaC28H31FN4O3
Molecular Weight490.58 g/mol
Exact Mass490.24
IUPAC NameN'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide
SMILESCc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(F)c2)cc1
InChIInChI=1S/C28H31FN4O3/c1-19-11-13-20(14-12-19)26(27(36)32-28(2,3)4)33(22-9-7-8-21(29)18-22)25(35)16-15-24(34)31-23-10-5-6-17-30-23/h5-14,17-18,26H,15-16H2,1-4H3,(H,32,36)(H,30,31,34)
InChIKeyQXPLFNNUCQBINZ-UHFFFAOYSA-N
XLogP4.94
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.58
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[2-(tert-butylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205012
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205543
N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-methylphenyl)-N-(1,3-thiazol-2-yl)butanediamide
CID 3205502
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N-pyridin-2-yl-N'-(thiophen-2-ylmethyl)butanediamide
CID 40901678
N'-[2-(cyclopentylamino)-1-(4-hydroxyphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197434
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671
N'-[2-(tert-butylamino)-2-oxoethyl]-N'-(4-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3205027
N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 40901617
N'-[(1R)-1-(4-chlorophenyl)-2-(cyclohexylamino)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102149
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[(1R)-2-(tert-butylamino)-1-(4-methoxyphenyl)-2-oxoethyl]-N'-(3-methoxyphenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
CID 25318690

Frequently Asked Questions

What is the IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide (CID 3205051) is N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide is Cc1ccc(C(C(=O)NC(C)(C)C)N(C(=O)CCC(=O)Nc2ccccn2)c2cccc(F)c2)cc1.
What is the InChIKey of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is QXPLFNNUCQBINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN4O3/c1-19-11-13-20(14-12-19)26(27(36)32-28(2,3)4)33(22-9-7-8-21(29)18-22)25(35)16-15-24(34)31-23-10-5-6-17-30-23/h5-14,17-18,26H,15-16H2,1-4H3,(H,32,36)(H,30,31,34).
What are the key properties of N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide?
N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 490.58 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-(3-fluorophenyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).