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

C25H24ClF3N4O4 — CID 164514344

IUPACN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)c(F)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H24ClF3N4O4/c1-13-18(12-37-32-13)23(34)31-22(15-5-8-25(28,29)9-6-15)24(35)30-16-3-4-17(20(27)11-16)21-14(2)33(36)10-7-19(21)26/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,30,35)(H,31,34)/t22-/m0/s1
InChIKeyZDHKEUFRKVKBSQ-QFIPXVFZSA-N
MW536.94 g/mol
LogP4.95
Rot. Bonds6

About N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514344) has the molecular formula C25H24ClF3N4O4 and a molecular weight of 536.94 g/mol. Its IUPAC name is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514344
Molecular FormulaC25H24ClF3N4O4
Molecular Weight536.94 g/mol
Exact Mass536.14
IUPAC NameN-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)c(F)c1)C1CCC(F)(F)CC1
InChIInChI=1S/C25H24ClF3N4O4/c1-13-18(12-37-32-13)23(34)31-22(15-5-8-25(28,29)9-6-15)24(35)30-16-3-4-17(20(27)11-16)21-14(2)33(36)10-7-19(21)26/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,30,35)(H,31,34)/t22-/m0/s1
InChIKeyZDHKEUFRKVKBSQ-QFIPXVFZSA-N
XLogP4.95
TPSA111.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.94
LogP ≤ 54.95
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)-3-fluoroanilino]-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)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 164514344) is N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-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)-3-fluoroanilino]-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)c(F)c1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is ZDHKEUFRKVKBSQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H24ClF3N4O4/c1-13-18(12-37-32-13)23(34)31-22(15-5-8-25(28,29)9-6-15)24(35)30-16-3-4-17(20(27)11-16)21-14(2)33(36)10-7-19(21)26/h3-4,7,10-12,15,22H,5-6,8-9H2,1-2H3,(H,30,35)(H,31,34)/t22-/m0/s1.
What are the key properties of N-[(1S)-2-[4-(4-chloro-2-methyl-1-oxidopyridin-1-ium-3-yl)-3-fluoroanilino]-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)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 536.94 g/mol, XLogP of 4.95, 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)-3-fluoroanilino]-1-(4,4-difluorocyclohexyl)-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).