N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

C25H33FN4O4 — CID 3210675

IUPACN'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C25H33FN4O4/c1-3-4-15-30(23(32)14-13-22(31)28-21-16-17(2)34-29-21)24(18-9-11-19(26)12-10-18)25(33)27-20-7-5-6-8-20/h9-12,16,20,24H,3-8,13-15H2,1-2H3,(H,27,33)(H,28,29,31)
InChIKeyQPEVMOPCWVZQDJ-UHFFFAOYSA-N
MW472.56 g/mol
LogP4.27
Rot. Bonds11

About N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide

N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210675) has the molecular formula C25H33FN4O4 and a molecular weight of 472.56 g/mol. Its IUPAC name is N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210675
Molecular FormulaC25H33FN4O4
Molecular Weight472.56 g/mol
Exact Mass472.25
IUPAC NameN'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(F)cc1
InChIInChI=1S/C25H33FN4O4/c1-3-4-15-30(23(32)14-13-22(31)28-21-16-17(2)34-29-21)24(18-9-11-19(26)12-10-18)25(33)27-20-7-5-6-8-20/h9-12,16,20,24H,3-8,13-15H2,1-2H3,(H,27,33)(H,28,29,31)
InChIKeyQPEVMOPCWVZQDJ-UHFFFAOYSA-N
XLogP4.27
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.56
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-2-methyl-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 67953287
(2S)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 67953837
Cim-0216
CID 42887770
2-(1,3-dioxoisoindol-2-yl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 884750
1-(2-Ethyl-phenyl)-5-oxo-pyrrolidine-3-carboxylic acid (5-methyl-isoxazol-3-yl)-amide
CID 3160077
(2S)-1-benzoyl-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
CID 46872383
(2S)-1-benzyl-N-(5-tert-butyl-1,2-oxazol-3-yl)piperidine-2-carboxamide
CID 46873411
(2R)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 67953838
4-fluoro-N-(5-methyl-1,2-oxazol-3-yl)benzamide
CID 2292954
N-(2,4-Dimethyl-phenyl)-N-[(2-methoxy-ethylcarbamoyl)-methyl]-N'-(5-methyl-isoxazol-3-yl)-succinamide
CID 647551
N-(3-Acetyl-phenyl)-N'-(5-methyl-isoxazol-3-yl)-N-{[(tetrahydro-furan-2-ylmethyl)-carbamoyl]-methyl}-succinamide
CID 648712
N-(1-Cyclohexylcarbamoyl-cyclopentyl)-N'-(5-methyl-isoxazol-3-yl)-N-phenyl-succinamide
CID 648879

Frequently Asked Questions

What is the IUPAC name of N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210675) is N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is CCCCN(C(=O)CCC(=O)Nc1cc(C)on1)C(C(=O)NC1CCCC1)c1ccc(F)cc1.
What is the InChIKey of N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is QPEVMOPCWVZQDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O4/c1-3-4-15-30(23(32)14-13-22(31)28-21-16-17(2)34-29-21)24(18-9-11-19(26)12-10-18)25(33)27-20-7-5-6-8-20/h9-12,16,20,24H,3-8,13-15H2,1-2H3,(H,27,33)(H,28,29,31).
What are the key properties of N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 472.56 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-butyl-N'-[2-(cyclopentylamino)-1-(4-fluorophenyl)-2-oxoethyl]-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).