N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide

C22H23F5N4O4 — CID 162598179

IUPACN-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CC(F)(F)CC[C@H]1NC(=O)C1(C)COC1)C2
InChIInChI=1S/C22H23F5N4O4/c1-20(9-35-10-20)18(33)29-14-4-5-21(23,24)7-15(14)31-8-12-3-2-11(6-13(12)17(31)32)16(28)30-19(34)22(25,26)27/h2-3,6,14-15H,4-5,7-10H2,1H3,(H,29,33)(H2,28,30,34)/t14-,15?/m1/s1
InChIKeyDICPOJBIRKEOBF-GICMACPYSA-N
MW502.44 g/mol
LogP2.36
Rot. Bonds4

About N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide

N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide (PubChem CID 162598179) has the molecular formula C22H23F5N4O4 and a molecular weight of 502.44 g/mol. Its IUPAC name is N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide.

Molecular Properties

Compound NameN-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide
PubChem CID162598179
Molecular FormulaC22H23F5N4O4
Molecular Weight502.44 g/mol
Exact Mass502.16
IUPAC NameN-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CC(F)(F)CC[C@H]1NC(=O)C1(C)COC1)C2
InChIInChI=1S/C22H23F5N4O4/c1-20(9-35-10-20)18(33)29-14-4-5-21(23,24)7-15(14)31-8-12-3-2-11(6-13(12)17(31)32)16(28)30-19(34)22(25,26)27/h2-3,6,14-15H,4-5,7-10H2,1H3,(H,29,33)(H2,28,30,34)/t14-,15?/m1/s1
InChIKeyDICPOJBIRKEOBF-GICMACPYSA-N
XLogP2.36
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.44
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide?
The IUPAC name of N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide (CID 162598179) is N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide.
What is the SMILES notation for N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide?
The canonical SMILES for N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CC(F)(F)CC[C@H]1NC(=O)C1(C)COC1)C2.
What is the InChIKey of N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide?
The InChIKey is DICPOJBIRKEOBF-GICMACPYSA-N. The full InChI is InChI=1S/C22H23F5N4O4/c1-20(9-35-10-20)18(33)29-14-4-5-21(23,24)7-15(14)31-8-12-3-2-11(6-13(12)17(31)32)16(28)30-19(34)22(25,26)27/h2-3,6,14-15H,4-5,7-10H2,1H3,(H,29,33)(H2,28,30,34)/t14-,15?/m1/s1.
What are the key properties of N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide?
N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide has a molecular weight of 502.44 g/mol, XLogP of 2.36, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4,4-difluoro-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]-3-methyloxetane-3-carboxamide is sourced from PubChem (CID 162598179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).