N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide

C22H24F4N4O3 — CID 146692063

IUPACN-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESN/C(=N\C(=O)C(F)F)c1ccc2c(c1)C(=O)N(C1CCCC[C@H]1NC(=O)C1CC(F)(F)C1)C2
InChIInChI=1S/C22H24F4N4O3/c23-17(24)20(32)29-18(27)11-5-6-12-10-30(21(33)14(12)7-11)16-4-2-1-3-15(16)28-19(31)13-8-22(25,26)9-13/h5-7,13,15-17H,1-4,8-10H2,(H,28,31)(H2,27,29,32)/t15-,16?/m1/s1
InChIKeyQIUVPCYGVIELDJ-AAFJCEBUSA-N
MW468.45 g/mol
LogP2.61
Rot. Bonds5

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

N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide (PubChem CID 146692063) has the molecular formula C22H24F4N4O3 and a molecular weight of 468.45 g/mol. Its IUPAC name is N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide
PubChem CID146692063
Molecular FormulaC22H24F4N4O3
Molecular Weight468.45 g/mol
Exact Mass468.18
IUPAC NameN-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide
SMILESN/C(=N\C(=O)C(F)F)c1ccc2c(c1)C(=O)N(C1CCCC[C@H]1NC(=O)C1CC(F)(F)C1)C2
InChIInChI=1S/C22H24F4N4O3/c23-17(24)20(32)29-18(27)11-5-6-12-10-30(21(33)14(12)7-11)16-4-2-1-3-15(16)28-19(31)13-8-22(25,26)9-13/h5-7,13,15-17H,1-4,8-10H2,(H,28,31)(H2,27,29,32)/t15-,16?/m1/s1
InChIKeyQIUVPCYGVIELDJ-AAFJCEBUSA-N
XLogP2.61
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.45
LogP ≤ 52.61
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-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide?
The IUPAC name of N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide (CID 146692063) is N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide.
What is the SMILES notation for N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide?
The canonical SMILES for N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide is N/C(=N\C(=O)C(F)F)c1ccc2c(c1)C(=O)N(C1CCCC[C@H]1NC(=O)C1CC(F)(F)C1)C2.
What is the InChIKey of N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide?
The InChIKey is QIUVPCYGVIELDJ-AAFJCEBUSA-N. The full InChI is InChI=1S/C22H24F4N4O3/c23-17(24)20(32)29-18(27)11-5-6-12-10-30(21(33)14(12)7-11)16-4-2-1-3-15(16)28-19(31)13-8-22(25,26)9-13/h5-7,13,15-17H,1-4,8-10H2,(H,28,31)(H2,27,29,32)/t15-,16?/m1/s1.
What are the key properties of N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide?
N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide has a molecular weight of 468.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[5-[N'-(2,2-difluoroacetyl)carbamimidoyl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-3,3-difluorocyclobutane-1-carboxamide is sourced from PubChem (CID 146692063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).