3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide

C22H27F3N4O4 — CID 162615230

IUPAC3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)CC(C)(C)O)C2
InChIInChI=1S/C22H27F3N4O4/c1-21(2,33)10-17(30)27-15-5-3-4-6-16(15)29-11-13-8-7-12(9-14(13)19(29)31)18(26)28-20(32)22(23,24)25/h7-9,15-16,33H,3-6,10-11H2,1-2H3,(H,27,30)(H2,26,28,32)
InChIKeyGANSJJYUYVRCCA-UHFFFAOYSA-N
MW468.48 g/mol
LogP2.23
Rot. Bonds5

About 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide

3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide (PubChem CID 162615230) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide.

Molecular Properties

Compound Name3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide
PubChem CID162615230
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Name3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)CC(C)(C)O)C2
InChIInChI=1S/C22H27F3N4O4/c1-21(2,33)10-17(30)27-15-5-3-4-6-16(15)29-11-13-8-7-12(9-14(13)19(29)31)18(26)28-20(32)22(23,24)25/h7-9,15-16,33H,3-6,10-11H2,1-2H3,(H,27,30)(H2,26,28,32)
InChIKeyGANSJJYUYVRCCA-UHFFFAOYSA-N
XLogP2.23
TPSA122.59 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 52.23
H-Bond Donors ≤ 54
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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Related Compounds

tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 162615188
(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide
CID 148711438
2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 162615187
2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 162598248
2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide
CID 162598244
2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide
CID 162598210
1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide
CID 162615276
N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
CID 171928284
1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide
CID 152947214
(2R)-2-(chloromethyl)-3-hydroxy-2-methyl-N-[(1S)-2-[3-oxo-5-[N'-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]propanamide
CID 162615289
N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]-2,2,2-trifluoroacetamide
CID 138598484
(1-amino-2,2-difluoroethyl) 5-oxo-6-[(2R)-2-[(3,3,3-trifluoro-2,2-dimethylpropanoyl)amino]cyclohexyl]-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
CID 137472417

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide?
The IUPAC name of 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide (CID 162615230) is 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide.
What is the SMILES notation for 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide?
The canonical SMILES for 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)CC(C)(C)O)C2.
What is the InChIKey of 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide?
The InChIKey is GANSJJYUYVRCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-21(2,33)10-17(30)27-15-5-3-4-6-16(15)29-11-13-8-7-12(9-14(13)19(29)31)18(26)28-20(32)22(23,24)25/h7-9,15-16,33H,3-6,10-11H2,1-2H3,(H,27,30)(H2,26,28,32).
What are the key properties of 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide?
3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide has a molecular weight of 468.48 g/mol, XLogP of 2.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide is sourced from PubChem (CID 162615230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).