4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide

C18H15ClF3N3O3 — CID 146648734

IUPAC4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide
SMILESCOc1cc(F)c(C2CNC(=O)[C@H]2/N=C(\NO)c2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C18H15ClF3N3O3/c1-28-9-5-13(21)15(14(22)6-9)11-7-23-18(26)16(11)24-17(25-27)10-3-2-8(19)4-12(10)20/h2-6,11,16,27H,7H2,1H3,(H,23,26)(H,24,25)/t11?,16-/m0/s1
InChIKeyZZVYGZDAJKFVGG-NBFOKTCDSA-N
MW413.78 g/mol
LogP2.77
Rot. Bonds4

About 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide

4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide (PubChem CID 146648734) has the molecular formula C18H15ClF3N3O3 and a molecular weight of 413.78 g/mol. Its IUPAC name is 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide
PubChem CID146648734
Molecular FormulaC18H15ClF3N3O3
Molecular Weight413.78 g/mol
Exact Mass413.08
IUPAC Name4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide
SMILESCOc1cc(F)c(C2CNC(=O)[C@H]2/N=C(\NO)c2ccc(Cl)cc2F)c(F)c1
InChIInChI=1S/C18H15ClF3N3O3/c1-28-9-5-13(21)15(14(22)6-9)11-7-23-18(26)16(11)24-17(25-27)10-3-2-8(19)4-12(10)20/h2-6,11,16,27H,7H2,1H3,(H,23,26)(H,24,25)/t11?,16-/m0/s1
InChIKeyZZVYGZDAJKFVGG-NBFOKTCDSA-N
XLogP2.77
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.78
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide?
The IUPAC name of 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide (CID 146648734) is 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide is COc1cc(F)c(C2CNC(=O)[C@H]2/N=C(\NO)c2ccc(Cl)cc2F)c(F)c1.
What is the InChIKey of 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide?
The InChIKey is ZZVYGZDAJKFVGG-NBFOKTCDSA-N. The full InChI is InChI=1S/C18H15ClF3N3O3/c1-28-9-5-13(21)15(14(22)6-9)11-7-23-18(26)16(11)24-17(25-27)10-3-2-8(19)4-12(10)20/h2-6,11,16,27H,7H2,1H3,(H,23,26)(H,24,25)/t11?,16-/m0/s1.
What are the key properties of 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide?
4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide has a molecular weight of 413.78 g/mol, XLogP of 2.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[(3S)-4-(2,6-difluoro-4-methoxyphenyl)-2-oxopyrrolidin-3-yl]-2-fluoro-N-hydroxybenzenecarboximidamide is sourced from PubChem (CID 146648734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).