N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

C25H31FN4O5 — CID 656162

IUPACN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C25H31FN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-3,6-10,13,20,24H,4-5,11-12,14-17H2,1H3,(H,28,33)(H,27,29,31)
InChIKeyMPYQOHLGYAWDMJ-UHFFFAOYSA-N
MW486.54 g/mol
LogP2.45
Rot. Bonds12

About N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide

N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (PubChem CID 656162) has the molecular formula C25H31FN4O5 and a molecular weight of 486.54 g/mol. Its IUPAC name is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.

Molecular Properties

Compound NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
PubChem CID656162
Molecular FormulaC25H31FN4O5
Molecular Weight486.54 g/mol
Exact Mass486.23
IUPAC NameN'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide
SMILESCOCCNC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1
InChIInChI=1S/C25H31FN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-3,6-10,13,20,24H,4-5,11-12,14-17H2,1H3,(H,28,33)(H,27,29,31)
InChIKeyMPYQOHLGYAWDMJ-UHFFFAOYSA-N
XLogP2.45
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.54
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Crenigacestat
CID 71236992
CID 124660563
CID 124660563
example 131 [WO2009133348]
CID 44468926
Pentanedioic acid cyclohexylcarbamoylmethyl-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 645755
Pentanedioic acid cyclopentylcarbamoylmethyl-(4-fluoro-benzyl)-amide pyridin-2-ylamide
CID 646044
N-(4-Fluoro-benzyl)-N'-(4-methyl-pyridin-2-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 647436
N-(Benzylcarbamoyl-methyl)-N-(2-methoxy-ethyl)-N'-pyridin-2-yl-succinamide
CID 650893
N-Pyridin-2-yl-N'-(tetrahydro-furan-2-ylmethyl)-N'-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 651646
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(2-methoxy-ethyl)-amide pyridin-2-ylamide
CID 653797
N-[(3-Methyl-butylcarbamoyl)-methyl]-N'-pyridin-2-yl-N-(tetrahydro-furan-2-ylmethyl)-succinamide
CID 655765
Pentanedioic acid (cyclohexylcarbamoyl-p-tolyl-methyl)-(tetrahydro-furan-2-ylmethyl)-amide pyridin-2-ylamide
CID 3197281
N-(4-Fluoro-benzyl)-N-(phenethylcarbamoyl-methyl)-N'-pyridin-2-yl-succinamide
CID 3204787

Frequently Asked Questions

What is the IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The IUPAC name of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide (CID 656162) is N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide.
What is the SMILES notation for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The canonical SMILES for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is COCCNC(=O)C(c1ccc(F)cc1)N(CC1CCCO1)C(=O)CCC(=O)Nc1ccccn1.
What is the InChIKey of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
The InChIKey is MPYQOHLGYAWDMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O5/c1-34-16-14-28-25(33)24(18-7-9-19(26)10-8-18)30(17-20-5-4-15-35-20)23(32)12-11-22(31)29-21-6-2-3-13-27-21/h2-3,6-10,13,20,24H,4-5,11-12,14-17H2,1H3,(H,28,33)(H,27,29,31).
What are the key properties of N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide?
N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide has a molecular weight of 486.54 g/mol, XLogP of 2.45, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(4-fluorophenyl)-2-(2-methoxyethylamino)-2-oxoethyl]-N'-(oxolan-2-ylmethyl)-N-pyridin-2-ylbutanediamide is sourced from PubChem (CID 656162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).