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

C25H25ClF2N4O4 — CID 164514292

IUPACN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H25ClF2N4O4/c1-14-19(13-36-31-14)23(33)30-22(17-7-10-25(27,28)11-8-17)24(34)29-18-5-3-16(4-6-18)21-15(2)32(35)12-9-20(21)26/h3-6,9,12-13,17,22H,7-8,10-11H2,1-2H3,(H,29,34)(H,30,33)/t22-/m0/s1
InChIKeyJYTLOZJMEXDBSV-QFIPXVFZSA-N
MW518.95 g/mol
LogP4.81
Rot. Bonds6

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

N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514292) has the molecular formula C25H25ClF2N4O4 and a molecular weight of 518.95 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514292
Molecular FormulaC25H25ClF2N4O4
Molecular Weight518.95 g/mol
Exact Mass518.15
IUPAC NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H25ClF2N4O4/c1-14-19(13-36-31-14)23(33)30-22(17-7-10-25(27,28)11-8-17)24(34)29-18-5-3-16(4-6-18)21-15(2)32(35)12-9-20(21)26/h3-6,9,12-13,17,22H,7-8,10-11H2,1-2H3,(H,29,34)(H,30,33)/t22-/m0/s1
InChIKeyJYTLOZJMEXDBSV-QFIPXVFZSA-N
XLogP4.81
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 54.81
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-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 164514292) is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is JYTLOZJMEXDBSV-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25ClF2N4O4/c1-14-19(13-36-31-14)23(33)30-22(17-7-10-25(27,28)11-8-17)24(34)29-18-5-3-16(4-6-18)21-15(2)32(35)12-9-20(21)26/h3-6,9,12-13,17,22H,7-8,10-11H2,1-2H3,(H,29,34)(H,30,33)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 518.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).