N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

C26H28F2N4O4 — CID 164514388

IUPACN-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@H](NC(=O)c2conc2C)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H28F2N4O4/c1-15-10-13-32(35)17(3)22(15)18-4-6-20(7-5-18)29-25(34)23(19-8-11-26(27,28)12-9-19)30-24(33)21-14-36-31-16(21)2/h4-7,10,13-14,19,23H,8-9,11-12H2,1-3H3,(H,29,34)(H,30,33)/t23-/m1/s1
InChIKeyPPKJRMPXQVHUJE-HSZRJFAPSA-N
MW498.53 g/mol
LogP4.46
Rot. Bonds6

About N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514388) has the molecular formula C26H28F2N4O4 and a molecular weight of 498.53 g/mol. Its IUPAC name is N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514388
Molecular FormulaC26H28F2N4O4
Molecular Weight498.53 g/mol
Exact Mass498.21
IUPAC NameN-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@H](NC(=O)c2conc2C)C2CCC(F)(F)CC2)cc1
InChIInChI=1S/C26H28F2N4O4/c1-15-10-13-32(35)17(3)22(15)18-4-6-20(7-5-18)29-25(34)23(19-8-11-26(27,28)12-9-19)30-24(33)21-14-36-31-16(21)2/h4-7,10,13-14,19,23H,8-9,11-12H2,1-3H3,(H,29,34)(H,30,33)/t23-/m1/s1
InChIKeyPPKJRMPXQVHUJE-HSZRJFAPSA-N
XLogP4.46
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 54.46
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-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 164514388) is N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1cc[n+]([O-])c(C)c1-c1ccc(NC(=O)[C@H](NC(=O)c2conc2C)C2CCC(F)(F)CC2)cc1.
What is the InChIKey of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PPKJRMPXQVHUJE-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H28F2N4O4/c1-15-10-13-32(35)17(3)22(15)18-4-6-20(7-5-18)29-25(34)23(19-8-11-26(27,28)12-9-19)30-24(33)21-14-36-31-16(21)2/h4-7,10,13-14,19,23H,8-9,11-12H2,1-3H3,(H,29,34)(H,30,33)/t23-/m1/s1.
What are the key properties of N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 498.53 g/mol, XLogP of 4.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4,4-difluorocyclohexyl)-2-[4-(2,4-dimethyl-1-oxidopyridin-1-ium-3-yl)anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).