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

C27H29FN4O4 — CID 3210703

IUPACN'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccc2)no1
InChIInChI=1S/C27H29FN4O4/c1-18-17-23(31-36-18)30-24(33)15-16-25(34)32(22-13-11-20(28)12-14-22)26(19-7-3-2-4-8-19)27(35)29-21-9-5-6-10-21/h2-4,7-8,11-14,17,21,26H,5-6,9-10,15-16H2,1H3,(H,29,35)(H,30,31,33)
InChIKeyNWWIVDHDHJEZHE-UHFFFAOYSA-N
MW492.55 g/mol
LogP4.67
Rot. Bonds9

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

N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (PubChem CID 3210703) has the molecular formula C27H29FN4O4 and a molecular weight of 492.55 g/mol. Its IUPAC name is N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.

Molecular Properties

Compound NameN'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
PubChem CID3210703
Molecular FormulaC27H29FN4O4
Molecular Weight492.55 g/mol
Exact Mass492.22
IUPAC NameN'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide
SMILESCc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccc2)no1
InChIInChI=1S/C27H29FN4O4/c1-18-17-23(31-36-18)30-24(33)15-16-25(34)32(22-13-11-20(28)12-14-22)26(19-7-3-2-4-8-19)27(35)29-21-9-5-6-10-21/h2-4,7-8,11-14,17,21,26H,5-6,9-10,15-16H2,1H3,(H,29,35)(H,30,31,33)
InChIKeyNWWIVDHDHJEZHE-UHFFFAOYSA-N
XLogP4.67
TPSA104.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 54.67
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
N-(4-(3-(5-tert-butylisoxazol-3-yl)ureido)phenyl)-2-phenylacetamide
CID 46883324
(2R)-N-(5-tert-butyl-1,2-oxazol-3-yl)-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 67953838
N-(Cyclopentylcarbamoyl-pyridin-4-yl-methyl)-N'-(5-methyl-isoxazol-3-yl)-N-p-tolyl-succinamide
CID 645638
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

Frequently Asked Questions

What is the IUPAC name of N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The IUPAC name of N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide (CID 3210703) is N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide.
What is the SMILES notation for N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The canonical SMILES for N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is Cc1cc(NC(=O)CCC(=O)N(c2ccc(F)cc2)C(C(=O)NC2CCCC2)c2ccccc2)no1.
What is the InChIKey of N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
The InChIKey is NWWIVDHDHJEZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O4/c1-18-17-23(31-36-18)30-24(33)15-16-25(34)32(22-13-11-20(28)12-14-22)26(19-7-3-2-4-8-19)27(35)29-21-9-5-6-10-21/h2-4,7-8,11-14,17,21,26H,5-6,9-10,15-16H2,1H3,(H,29,35)(H,30,31,33).
What are the key properties of N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide?
N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide has a molecular weight of 492.55 g/mol, XLogP of 4.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(cyclopentylamino)-2-oxo-1-phenylethyl]-N'-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)butanediamide is sourced from PubChem (CID 3210703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).