N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide

C21H23F3N4O3 — CID 162598170

IUPACN-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCCC1NC(=O)C1CC1)C2
InChIInChI=1S/C21H23F3N4O3/c22-21(23,24)20(31)27-17(25)12-7-8-13-10-28(19(30)14(13)9-12)16-4-2-1-3-15(16)26-18(29)11-5-6-11/h7-9,11,15-16H,1-6,10H2,(H,26,29)(H2,25,27,31)/t15?,16-/m1/s1
InChIKeyHYWQNJXZLFYBJW-OEMAIJDKSA-N
MW436.43 g/mol
LogP2.27
Rot. Bonds4

About N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide

N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide (PubChem CID 162598170) has the molecular formula C21H23F3N4O3 and a molecular weight of 436.43 g/mol. Its IUPAC name is N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
PubChem CID162598170
Molecular FormulaC21H23F3N4O3
Molecular Weight436.43 g/mol
Exact Mass436.17
IUPAC NameN-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide
SMILESN/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCCC1NC(=O)C1CC1)C2
InChIInChI=1S/C21H23F3N4O3/c22-21(23,24)20(31)27-17(25)12-7-8-13-10-28(19(30)14(13)9-12)16-4-2-1-3-15(16)26-18(29)11-5-6-11/h7-9,11,15-16H,1-6,10H2,(H,26,29)(H2,25,27,31)/t15?,16-/m1/s1
InChIKeyHYWQNJXZLFYBJW-OEMAIJDKSA-N
XLogP2.27
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
The IUPAC name of N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide (CID 162598170) is N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
The canonical SMILES for N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide is N/C(=N\C(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCCC1NC(=O)C1CC1)C2.
What is the InChIKey of N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
The InChIKey is HYWQNJXZLFYBJW-OEMAIJDKSA-N. The full InChI is InChI=1S/C21H23F3N4O3/c22-21(23,24)20(31)27-17(25)12-7-8-13-10-28(19(30)14(13)9-12)16-4-2-1-3-15(16)26-18(29)11-5-6-11/h7-9,11,15-16H,1-6,10H2,(H,26,29)(H2,25,27,31)/t15?,16-/m1/s1.
What are the key properties of N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide?
N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide has a molecular weight of 436.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropanecarboxamide is sourced from PubChem (CID 162598170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).