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

C28H31F3N4O5 — CID 164514268

IUPACN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide
SMILESCOCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H31F3N4O5/c1-16-12-13-35(38)17(2)24(16)18-6-10-21(11-7-18)32-27(37)25(19-4-8-20(9-5-19)28(29,30)31)33-26(36)22-14-40-34-23(22)15-39-3/h6-7,10-14,19-20,25H,4-5,8-9,15H2,1-3H3,(H,32,37)(H,33,36)/t19?,20?,25-/m0/s1
InChIKeyINJUONDRUCHPPD-FGJIOPLASA-N
MW560.57 g/mol
LogP4.84
Rot. Bonds8

About N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazole-4-carboxamide (PubChem CID 164514268) has the molecular formula C28H31F3N4O5 and a molecular weight of 560.57 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-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazole-4-carboxamide
PubChem CID164514268
Molecular FormulaC28H31F3N4O5
Molecular Weight560.57 g/mol
Exact Mass560.22
IUPAC NameN-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-(methoxymethyl)-1,2-oxazole-4-carboxamide
SMILESCOCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C)cc[n+]([O-])c2C)cc1)C1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H31F3N4O5/c1-16-12-13-35(38)17(2)24(16)18-6-10-21(11-7-18)32-27(37)25(19-4-8-20(9-5-19)28(29,30)31)33-26(36)22-14-40-34-23(22)15-39-3/h6-7,10-14,19-20,25H,4-5,8-9,15H2,1-3H3,(H,32,37)(H,33,36)/t19?,20?,25-/m0/s1
InChIKeyINJUONDRUCHPPD-FGJIOPLASA-N
XLogP4.84
TPSA120.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.57
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazole-4-carboxamide (CID 164514268) is N-[(1S)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxo-1-[4-(trifluoromethyl)cyclohexyl]ethyl]-3-(methoxymethyl)-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-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazole-4-carboxamide is COCc1nocc1C(=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-(methoxymethyl)-1,2-oxazole-4-carboxamide?
The InChIKey is INJUONDRUCHPPD-FGJIOPLASA-N. The full InChI is InChI=1S/C28H31F3N4O5/c1-16-12-13-35(38)17(2)24(16)18-6-10-21(11-7-18)32-27(37)25(19-4-8-20(9-5-19)28(29,30)31)33-26(36)22-14-40-34-23(22)15-39-3/h6-7,10-14,19-20,25H,4-5,8-9,15H2,1-3H3,(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-(methoxymethyl)-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-(methoxymethyl)-1,2-oxazole-4-carboxamide has a molecular weight of 560.57 g/mol, XLogP of 4.84, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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-(methoxymethyl)-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).