2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide

C21H25F2N3O3 — CID 162598244

IUPAC2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide
SMILES[H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N(C1CCC(CCC=O)CC1)C2
InChIInChI=1S/C21H25F2N3O3/c1-21(22,23)20(29)25-18(24)14-6-7-15-12-26(19(28)17(15)11-14)16-8-4-13(5-9-16)3-2-10-27/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3,(H2,24,25,29)
InChIKeyMQCNAPFBTCKLRS-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.28
Rot. Bonds6

About 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide

2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide (PubChem CID 162598244) has the molecular formula C21H25F2N3O3 and a molecular weight of 405.45 g/mol. Its IUPAC name is 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide
PubChem CID162598244
Molecular FormulaC21H25F2N3O3
Molecular Weight405.45 g/mol
Exact Mass405.19
IUPAC Name2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide
SMILES[H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N(C1CCC(CCC=O)CC1)C2
InChIInChI=1S/C21H25F2N3O3/c1-21(22,23)20(29)25-18(24)14-6-7-15-12-26(19(28)17(15)11-14)16-8-4-13(5-9-16)3-2-10-27/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3,(H2,24,25,29)
InChIKeyMQCNAPFBTCKLRS-UHFFFAOYSA-N
XLogP3.28
TPSA90.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
3-hydroxy-3-methyl-N-[2-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]butanamide
CID 162615230
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
1-methyl-2-[3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclobutane-1-carboxamide
CID 162615276
2,2,2-trifluoro-N-[2-(1-methyl-4-phenylpyrrolidin-3-yl)-3-oxo-1H-isoindole-5-carboximidoyl]acetamide
CID 162615187
1-cyano-2-[(3R)-3-[3-oxo-5-[N-(2,2,2-trifluoroacetyl)carbamimidoyl]-1H-isoindol-2-yl]cyclohexyl]cyclopropane-1-carboxamide
CID 152947214
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
2-cyclopropyl-3-oxo-1H-isoindole-5-carbaldehyde
CID 83819356
ethenyl N-[1-(2-cyclohexyl-3-oxo-1H-isoindol-5-yl)ethenyl]-2,2-difluoropropanimidate
CID 145235403

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide?
The IUPAC name of 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide (CID 162598244) is 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide.
What is the SMILES notation for 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide?
The canonical SMILES for 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide is [H]/N=C(\NC(=O)C(C)(F)F)c1ccc2c(c1)C(=O)N(C1CCC(CCC=O)CC1)C2.
What is the InChIKey of 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide?
The InChIKey is MQCNAPFBTCKLRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N3O3/c1-21(22,23)20(29)25-18(24)14-6-7-15-12-26(19(28)17(15)11-14)16-8-4-13(5-9-16)3-2-10-27/h6-7,10-11,13,16H,2-5,8-9,12H2,1H3,(H2,24,25,29).
What are the key properties of 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide?
2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide has a molecular weight of 405.45 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-N-[3-oxo-2-[4-(3-oxopropyl)cyclohexyl]-1H-isoindole-5-carboximidoyl]propanamide is sourced from PubChem (CID 162598244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).