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

C26H27ClF2N4O4 — CID 164514294

IUPACN-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H27ClF2N4O4/c1-3-21-19(14-37-32-21)24(34)31-23(17-8-11-26(28,29)12-9-17)25(35)30-18-6-4-16(5-7-18)22-15(2)33(36)13-10-20(22)27/h4-7,10,13-14,17,23H,3,8-9,11-12H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyNNQPKCSTZYBRAD-UHFFFAOYSA-N
MW532.98 g/mol
LogP5.06
Rot. Bonds7

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

N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (PubChem CID 164514294) has the molecular formula C26H27ClF2N4O4 and a molecular weight of 532.98 g/mol. Its IUPAC name is N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
PubChem CID164514294
Molecular FormulaC26H27ClF2N4O4
Molecular Weight532.98 g/mol
Exact Mass532.17
IUPAC NameN-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide
SMILESCCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H27ClF2N4O4/c1-3-21-19(14-37-32-21)24(34)31-23(17-8-11-26(28,29)12-9-17)25(35)30-18-6-4-16(5-7-18)22-15(2)33(36)13-10-20(22)27/h4-7,10,13-14,17,23H,3,8-9,11-12H2,1-2H3,(H,30,35)(H,31,34)
InChIKeyNNQPKCSTZYBRAD-UHFFFAOYSA-N
XLogP5.06
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.98
LogP ≤ 55.06
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-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide (CID 164514294) is N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is CCc1nocc1C(=O)NC(C(=O)Nc1ccc(-c2c(Cl)cc[n+]([O-])c2C)cc1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
The InChIKey is NNQPKCSTZYBRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClF2N4O4/c1-3-21-19(14-37-32-21)24(34)31-23(17-8-11-26(28,29)12-9-17)25(35)30-18-6-4-16(5-7-18)22-15(2)33(36)13-10-20(22)27/h4-7,10,13-14,17,23H,3,8-9,11-12H2,1-2H3,(H,30,35)(H,31,34).
What are the key properties of N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide?
N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide has a molecular weight of 532.98 g/mol, XLogP of 5.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)anilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-ethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).