N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide

C28H31F3N4O4 — CID 164514255

IUPACN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H31F3N4O4/c1-4-23-22(15-39-34-23)26(36)33-25(19-5-9-20(10-6-19)28(29,30)31)27(37)32-21-11-7-18(8-12-21)24-16(2)13-14-35(38)17(24)3/h7-8,11-15,19-20,25H,4-6,9-10H2,1-3H3,(H,32,37)(H,33,36)/t19?,20?,25-/m0/s1
InChIKeyRMGKRDBEMKRZFJ-FGJIOPLASA-N
MW544.57 g/mol
LogP5.26
Rot. Bonds7

About N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide

N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 164514255) has the molecular formula C28H31F3N4O4 and a molecular weight of 544.57 g/mol. Its IUPAC name is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID164514255
Molecular FormulaC28H31F3N4O4
Molecular Weight544.57 g/mol
Exact Mass544.23
IUPAC NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H31F3N4O4/c1-4-23-22(15-39-34-23)26(36)33-25(19-5-9-20(10-6-19)28(29,30)31)27(37)32-21-11-7-18(8-12-21)24-16(2)13-14-35(38)17(24)3/h7-8,11-15,19-20,25H,4-6,9-10H2,1-3H3,(H,32,37)(H,33,36)/t19?,20?,25-/m0/s1
InChIKeyRMGKRDBEMKRZFJ-FGJIOPLASA-N
XLogP5.26
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.57
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 164514255) is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCC(C(F)(F)F)CC1.
What is the InChIKey of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is RMGKRDBEMKRZFJ-FGJIOPLASA-N. The full InChI is InChI=1S/C28H31F3N4O4/c1-4-23-22(15-39-34-23)26(36)33-25(19-5-9-20(10-6-19)28(29,30)31)27(37)32-21-11-7-18(8-12-21)24-16(2)13-14-35(38)17(24)3/h7-8,11-15,19-20,25H,4-6,9-10H2,1-3H3,(H,32,37)(H,33,36)/t19?,20?,25-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 544.57 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).