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

C23H27F3N4O3 — CID 162615276

IUPAC1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC(C3CCC3(C)C(N)=O)C1)C2
InChIInChI=1S/C23H27F3N4O3/c1-22(20(28)32)8-7-17(22)12-3-2-4-15(9-12)30-11-14-6-5-13(10-16(14)19(30)31)18(27)29-21(33)23(24,25)26/h5-6,10,12,15,17H,2-4,7-9,11H2,1H3,(H2,28,32)(H2,27,29,33)
InChIKeyYCLITZMCSGQBMK-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.11
Rot. Bonds4

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

1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide (PubChem CID 162615276) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide
PubChem CID162615276
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Name1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide
SMILES[H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC(C3CCC3(C)C(N)=O)C1)C2
InChIInChI=1S/C23H27F3N4O3/c1-22(20(28)32)8-7-17(22)12-3-2-4-15(9-12)30-11-14-6-5-13(10-16(14)19(30)31)18(27)29-21(33)23(24,25)26/h5-6,10,12,15,17H,2-4,7-9,11H2,1H3,(H2,28,32)(H2,27,29,33)
InChIKeyYCLITZMCSGQBMK-UHFFFAOYSA-N
XLogP3.11
TPSA116.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.11
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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Related Compounds

1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide
CID 152947214
2,2,2-trifluoro-N-[2-[3-(3-formyl-4,4-dimethylhexyl)cyclohexyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 162598248
tert-butyl N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 162615188
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-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide
CID 162598244
2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 162615187
2,2-difluoro-N-[3-oxo-2-[(3R,4S)-3-phenylpiperidin-4-yl]-1H-isoindole-5-carboximidoyl]propanamide
CID 162598210
N,N-dimethyl-3-[[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]methyl]benzamide
CID 171928284
2,2,2-trifluoro-N-[2-[(2-methoxy-4-pyridinyl)methyl]-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 171928286
tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
CID 168799328
tert-butyl N-[(1R,3S)-3-[5-(methylamino)-3-oxo-1H-isoindol-2-yl]cyclohexyl]carbamate
CID 168827102

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide (CID 162615276) is 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide is [H]/N=C(\NC(=O)C(F)(F)F)c1ccc2c(c1)C(=O)N(C1CCCC(C3CCC3(C)C(N)=O)C1)C2.
What is the InChIKey of 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide?
The InChIKey is YCLITZMCSGQBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c1-22(20(28)32)8-7-17(22)12-3-2-4-15(9-12)30-11-14-6-5-13(10-16(14)19(30)31)18(27)29-21(33)23(24,25)26/h5-6,10,12,15,17H,2-4,7-9,11H2,1H3,(H2,28,32)(H2,27,29,33).
What are the key properties of 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide?
1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide has a molecular weight of 464.49 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 162615276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).