5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

C24H23F3N4O4 — CID 166154903

IUPAC5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)17-10-8-16(9-11-17)23-29-20(22(32)28-12-5-15-30-13-3-4-14-30)21(35-23)18-6-1-2-7-19(18)31(33)34/h1-2,6-11H,3-5,12-15H2,(H,28,32)
InChIKeyOOLXYSJHYINCBA-UHFFFAOYSA-N
MW488.47 g/mol
LogP5.15
Rot. Bonds8

About 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide

5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (PubChem CID 166154903) has the molecular formula C24H23F3N4O4 and a molecular weight of 488.47 g/mol. Its IUPAC name is 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
PubChem CID166154903
Molecular FormulaC24H23F3N4O4
Molecular Weight488.47 g/mol
Exact Mass488.17
IUPAC Name5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
SMILESO=C(NCCCN1CCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C24H23F3N4O4/c25-24(26,27)17-10-8-16(9-11-17)23-29-20(22(32)28-12-5-15-30-13-3-4-14-30)21(35-23)18-6-1-2-7-19(18)31(33)34/h1-2,6-11H,3-5,12-15H2,(H,28,32)
InChIKeyOOLXYSJHYINCBA-UHFFFAOYSA-N
XLogP5.15
TPSA101.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(2-nitrophenyl)-N-(2-pyrrolidin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154806
5-(2-nitrophenyl)-N-(2-piperazin-1-ylethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154765
N-[2-(dimethylamino)ethyl]-5-(2-nitrophenyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154893
2-(3-chlorophenyl)-N-[2-(4-methylpiperazin-1-yl)ethyl]-5-(2-nitrophenyl)-1,3-oxazole-4-carboxamide
CID 166154744
N-[4-[4-[2-nitro-5-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1-benzofuran-2-carboxamide
CID 163304109
N-[3-(azepan-1-yl)propyl]-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-4-carboxamide
CID 45280478
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
4-[4-(benzenesulfonylmethyl)-5-methyl-1,3-oxazol-2-yl]-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 20917018
N-[(2-nitrophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28658227
N-[2-(dimethylamino)ethyl]-5-pyridin-3-yl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide
CID 166154842
N-(2-pyrrolidin-1-ylethyl)-2-[1-[2-[4-(trifluoromethyl)phenyl]benzoyl]piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 59209026
4-chloro-2-nitro-N-(3-piperidin-1-ylpropyl)benzamide
CID 43020133

Frequently Asked Questions

What is the IUPAC name of 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide (CID 166154903) is 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is O=C(NCCCN1CCCC1)c1nc(-c2ccc(C(F)(F)F)cc2)oc1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
The InChIKey is OOLXYSJHYINCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N4O4/c25-24(26,27)17-10-8-16(9-11-17)23-29-20(22(32)28-12-5-15-30-13-3-4-14-30)21(35-23)18-6-1-2-7-19(18)31(33)34/h1-2,6-11H,3-5,12-15H2,(H,28,32).
What are the key properties of 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide?
5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide has a molecular weight of 488.47 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-nitrophenyl)-N-(3-pyrrolidin-1-ylpropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166154903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).