N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C27H31FN4O3 — CID 71713784

IUPACN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C27H31FN4O3/c1-4-29-26(33)25(19-8-6-5-7-9-19)20-12-14-32(15-13-20)23-11-10-21(16-22(23)28)30-27(34)24-17(2)31-35-18(24)3/h5-11,16,20,25H,4,12-15H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyGGILYYFFOHRFRB-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.82
Rot. Bonds7

About N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 71713784) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID71713784
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC NameN-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1
InChIInChI=1S/C27H31FN4O3/c1-4-29-26(33)25(19-8-6-5-7-9-19)20-12-14-32(15-13-20)23-11-10-21(16-22(23)28)30-27(34)24-17(2)31-35-18(24)3/h5-11,16,20,25H,4,12-15H2,1-3H3,(H,29,33)(H,30,34)
InChIKeyGGILYYFFOHRFRB-UHFFFAOYSA-N
XLogP4.82
TPSA87.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(2-fluoro-5-methylphenyl)-5-methyl-3-phenyl-1,2-oxazole-4-carboxamide
CID 975481
N-[4-(diethylamino)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 4791029
N-[4-(diethylcarbamoyl)phenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 9502259
[4-(2,3-Dimethylphenyl)piperazino](5-methyl-3-phenyl-4-isoxazolyl)methanone
CID 1220334
5-Methyl-3-(2-nitro-phenyl)-isoxazole-4-carboxylic acid (4-diethylamino-phenyl)-amide
CID 11531313
3-(2,6-dichlorophenyl)-N-[4-(diethylamino)phenyl]-5-[2-(2-oxopiperidin-1-yl)ethyl]-1,2-oxazole-4-carboxamide
CID 11663710
5-[2-(Acetyl-methyl-amino)-ethyl]-3-(2,6-dichloro-phenyl)-isoxazole-4-carboxylic acid (4-diethylamino-phenyl)-amide
CID 11677781
2-[1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)carbamoylamino]-2-fluorophenyl]piperidin-4-yl]-N-ethyl-2-phenylacetamide
CID 16058735
2-(1-{4-[3-(3,5-Dimethyl-isoxazol-4-yl)-ureido]-2-fluoro-phenyl}-piperidin-4-yl)-N,N-diethyl-2-phenyl-acetamide
CID 16667090
N-[4-[4-[2-(diethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 16667135
2-(4-{4-[3-(3,5-Dimethyl-isoxazol-4-yl)-ureido]-2-fluoro-phenyl}-piperazin-1-yl)-N,N-diethyl-2-phenyl-acetamide
CID 16667180
2-(4-{4-[2-(3,5-Dimethyl-isoxazol-4-yl)-acetylamino]-2-fluoro-phenyl}-piperazin-1-yl)-N,N-diethyl-2-phenyl-acetamide
CID 16667181

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 71713784) is N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is CCNC(=O)C(c1ccccc1)C1CCN(c2ccc(NC(=O)c3c(C)noc3C)cc2F)CC1.
What is the InChIKey of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is GGILYYFFOHRFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-4-29-26(33)25(19-8-6-5-7-9-19)20-12-14-32(15-13-20)23-11-10-21(16-22(23)28)30-27(34)24-17(2)31-35-18(24)3/h5-11,16,20,25H,4,12-15H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 478.57 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperidin-1-yl]-3-fluorophenyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 71713784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).