tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate

C22H27F3N4O4 — CID 162615188

IUPACtert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27F3N4O4/c1-21(2,3)33-20(32)27-15-6-4-5-7-16(15)29-11-13-9-8-12(10-14(13)18(29)30)17(26)28-19(31)22(23,24)25/h8-10,15-16H,4-7,11H2,1-3H3,(H,27,32)(H2,26,28,31)
InChIKeyMYGJPKTVVSFTBI-UHFFFAOYSA-N
MW468.48 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate

tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate (PubChem CID 162615188) has the molecular formula C22H27F3N4O4 and a molecular weight of 468.48 g/mol. Its IUPAC name is tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate
PubChem CID162615188
Molecular FormulaC22H27F3N4O4
Molecular Weight468.48 g/mol
Exact Mass468.20
IUPAC Nametert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)OC(C)(C)C)C2
InChIInChI=1S/C22H27F3N4O4/c1-21(2,3)33-20(32)27-15-6-4-5-7-16(15)29-11-13-9-8-12(10-14(13)18(29)30)17(26)28-19(31)22(23,24)25/h8-10,15-16H,4-7,11H2,1-3H3,(H,27,32)(H2,26,28,31)
InChIKeyMYGJPKTVVSFTBI-UHFFFAOYSA-N
XLogP3.48
TPSA111.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 53.48
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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Related Compounds

3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide
CID 162615230
(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-[(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
tert-butyl N-[(1R,2R)-2-[5-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 137472305
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
tert-butyl N-[(2R)-2-(1,3-dioxoisoindol-2-yl)cyclohexyl]carbamate
CID 163830103
N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
CID 171928284
tert-butyl N-[2-[(2,2,2-trifluoroacetyl)amino]cyclohexyl]carbamate
CID 87320947

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate (CID 162615188) is tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCCC1NC(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate?
The InChIKey is MYGJPKTVVSFTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3N4O4/c1-21(2,3)33-20(32)27-15-6-4-5-7-16(15)29-11-13-9-8-12(10-14(13)18(29)30)17(26)28-19(31)22(23,24)25/h8-10,15-16H,4-7,11H2,1-3H3,(H,27,32)(H2,26,28,31).
What are the key properties of tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate?
tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate has a molecular weight of 468.48 g/mol, XLogP of 3.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate is sourced from PubChem (CID 162615188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).