N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

C26H26F2N4O3 — CID 3204985

IUPACN'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F
InChIInChI=1S/C26H26F2N4O3/c1-17(2)30-26(35)25(18-10-12-19(27)13-11-18)32(21-8-4-3-7-20(21)28)24(34)15-14-23(33)31-22-9-5-6-16-29-22/h3-13,16-17,25H,14-15H2,1-2H3,(H,30,35)(H,29,31,33)
InChIKeyVWFCCALYOIEMDH-UHFFFAOYSA-N
MW480.52 g/mol
LogP4.38
Rot. Bonds9

About N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide

N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (PubChem CID 3204985) has the molecular formula C26H26F2N4O3 and a molecular weight of 480.52 g/mol. Its IUPAC name is N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
PubChem CID3204985
Molecular FormulaC26H26F2N4O3
Molecular Weight480.52 g/mol
Exact Mass480.20
IUPAC NameN'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
SMILESCC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F
InChIInChI=1S/C26H26F2N4O3/c1-17(2)30-26(35)25(18-10-12-19(27)13-11-18)32(21-8-4-3-7-20(21)28)24(34)15-14-23(33)31-22-9-5-6-16-29-22/h3-13,16-17,25H,14-15H2,1-2H3,(H,30,35)(H,29,31,33)
InChIKeyVWFCCALYOIEMDH-UHFFFAOYSA-N
XLogP4.38
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.52
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204915
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 3204934
N'-(2-ethylphenyl)-N'-[1-(4-hydroxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204941
N'-cyclopentyl-N'-[(1R)-1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 40901613
N'-(4-methoxyphenyl)-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204960
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2-methylphenyl)-N-pyridin-2-ylpentanediamide
CID 3197347
N'-[2-(cyclopentylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 3197442
N'-[(1R)-2-(cyclohexylamino)-1-(4-ethoxyphenyl)-2-oxoethyl]-N'-(2-fluorophenyl)-N-pyridin-2-ylpentanediamide
CID 98102163
N'-[(1S)-1-(4-methoxyphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-(3-methylphenyl)-N-pyridin-2-ylbutanediamide
CID 40901617
N'-[1-(4-chlorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N'-cyclopentyl-N-pyridin-2-ylbutanediamide
CID 3871123
N'-cyclohexyl-N'-[1-(4-methylphenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide
CID 3204962
N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N'-(2,5-dimethoxyphenyl)-N-pyridin-2-ylpentanediamide
CID 3197360

Frequently Asked Questions

What is the IUPAC name of N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide (CID 3204985) is N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is CC(C)NC(=O)C(c1ccc(F)cc1)N(C(=O)CCC(=O)Nc1ccccn1)c1ccccc1F.
What is the InChIKey of N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
The InChIKey is VWFCCALYOIEMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O3/c1-17(2)30-26(35)25(18-10-12-19(27)13-11-18)32(21-8-4-3-7-20(21)28)24(34)15-14-23(33)31-22-9-5-6-16-29-22/h3-13,16-17,25H,14-15H2,1-2H3,(H,30,35)(H,29,31,33).
What are the key properties of N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide?
N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide has a molecular weight of 480.52 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-fluorophenyl)-N'-[1-(4-fluorophenyl)-2-oxo-2-(propan-2-ylamino)ethyl]-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3204985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).