N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

C25H33FN4O4 — CID 3205127

IUPACN'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H33FN4O4/c1-18(2)13-15-28-25(33)24(19-7-9-20(26)10-8-19)30(16-17-34-3)23(32)12-11-22(31)29-21-6-4-5-14-27-21/h4-10,14,18,24H,11-13,15-17H2,1-3H3,(H,28,33)(H,27,29,31)
InChIKeySDTZQILHPHBTHH-UHFFFAOYSA-N
MW472.56 g/mol
LogP3.32
Rot. Bonds13

About N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 3205127) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
PubChem CID3205127
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC NameN'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(F)cc1
InChIInChI=1S/C25H33FN4O4/c1-18(2)13-15-28-25(33)24(19-7-9-20(26)10-8-19)30(16-17-34-3)23(32)12-11-22(31)29-21-6-4-5-14-27-21/h4-10,14,18,24H,11-13,15-17H2,1-3H3,(H,28,33)(H,27,29,31)
InChIKeySDTZQILHPHBTHH-UHFFFAOYSA-N
XLogP3.32
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide (CID 3205127) is N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is COCCN(C(=O)CCC(=O)Nc1ccccn1)C(C(=O)NCCC(C)C)c1ccc(F)cc1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is SDTZQILHPHBTHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-18(2)13-15-28-25(33)24(19-7-9-20(26)10-8-19)30(16-17-34-3)23(32)12-11-22(31)29-21-6-4-5-14-27-21/h4-10,14,18,24H,11-13,15-17H2,1-3H3,(H,28,33)(H,27,29,31).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 472.56 g/mol, XLogP of 3.32, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(3-methylbutylamino)-2-oxoethyl]-N'-(2-methoxyethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 3205127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).