N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide

C18H22F2N4O2 — CID 162598181

IUPACN-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide
SMILES[H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1N)C2
InChIInChI=1S/C18H22F2N4O2/c1-18(19,20)17(26)23-15(22)10-6-7-11-9-24(16(25)12(11)8-10)14-5-3-2-4-13(14)21/h6-8,13-14H,2-5,9,21H2,1H3,(H2,22,23,26)/t13-,14-/m1/s1
InChIKeyRXBFJMLOBHIHSY-ZIAGYGMSSA-N
MW364.40 g/mol
LogP2.01
Rot. Bonds3

About N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide

N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide (PubChem CID 162598181) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide.

Molecular Properties

Compound NameN-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide
PubChem CID162598181
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC NameN-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide
SMILES[H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1N)C2
InChIInChI=1S/C18H22F2N4O2/c1-18(19,20)17(26)23-15(22)10-6-7-11-9-24(16(25)12(11)8-10)14-5-3-2-4-13(14)21/h6-8,13-14H,2-5,9,21H2,1H3,(H2,22,23,26)/t13-,14-/m1/s1
InChIKeyRXBFJMLOBHIHSY-ZIAGYGMSSA-N
XLogP2.01
TPSA99.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.01
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'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide?
The IUPAC name of N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide (CID 162598181) is N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide.
What is the SMILES notation for N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide?
The canonical SMILES for N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide is [H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N([C@@H]1CCCC[C@H]1N)C2.
What is the InChIKey of N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide?
The InChIKey is RXBFJMLOBHIHSY-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-18(19,20)17(26)23-15(22)10-6-7-11-9-24(16(25)12(11)8-10)14-5-3-2-4-13(14)21/h6-8,13-14H,2-5,9,21H2,1H3,(H2,22,23,26)/t13-,14-/m1/s1.
What are the key properties of N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide?
N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide has a molecular weight of 364.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1R,2R)-2-aminocyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]-2,2-difluoropropanamide is sourced from PubChem (CID 162598181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).