5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

C29H39FN2O4S — CID 176960523

IUPAC5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)(O)CCS(=O)(=O)CCCC1(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CCCCC1
InChIInChI=1S/C29H39FN2O4S/c1-28(2,34)16-18-37(35,36)17-6-15-29(13-4-3-5-14-29)24-8-11-26(12-9-24)31-27(33)32-20-22-7-10-25(30)19-23(22)21-32/h7-12,19,34H,3-6,13-18,20-21H2,1-2H3,(H,31,33)
InChIKeyUFLDBCMFRCUQBN-UHFFFAOYSA-N
MW530.71 g/mol
LogP5.93
Rot. Bonds9

About 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide

5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960523) has the molecular formula C29H39FN2O4S and a molecular weight of 530.71 g/mol. Its IUPAC name is 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960523
Molecular FormulaC29H39FN2O4S
Molecular Weight530.71 g/mol
Exact Mass530.26
IUPAC Name5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCC(C)(O)CCS(=O)(=O)CCCC1(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CCCCC1
InChIInChI=1S/C29H39FN2O4S/c1-28(2,34)16-18-37(35,36)17-6-15-29(13-4-3-5-14-29)24-8-11-26(12-9-24)31-27(33)32-20-22-7-10-25(30)19-23(22)21-32/h7-12,19,34H,3-6,13-18,20-21H2,1-2H3,(H,31,33)
InChIKeyUFLDBCMFRCUQBN-UHFFFAOYSA-N
XLogP5.93
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide with MolForge

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Related Compounds

5-fluoro-N-[4-[3-[(2-hydroxy-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[1.1.1]pentanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960520
methyl 4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]bicyclo[2.2.2]octane-1-carboxylate
CID 176961003
N-[4-[4-[(2-acetamido-2-methylpropyl)-methylcarbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960386
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
5-fluoro-N-[4-[1-[2-[(2-hydroxy-2-methylpropyl)-methylamino]-2-oxoacetyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960401
4,5,6-trifluoro-N-[4-[4-[[[[7-[[4-[4-[(5-fluoro-1,3-dihydroisoindole-2-carbonyl)amino]phenyl]-1-bicyclo[2.2.2]octanyl]sulfonyl]-2,5-dihydroxy-2,5-dimethylheptyl]amino]-hydroxymethyl]amino]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960611
5-fluoro-N-methyl-1,3-dihydroisoindole-2-carboxamide
CID 175773475
4-fluoro-N-[4-[4-[(2-hydroxy-2-methylpropyl)carbamoyl]-1-bicyclo[2.2.2]octanyl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960828
5-[(2,4-difluoro-6-methoxyphenyl)sulfamoyl]-N-(4-propan-2-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 118074509
N-[4-[1-(dimethylaminosulfanylcarbamoyl)-3,6-dihydro-2H-pyridin-4-yl]phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176961080
N-[4-(1-acetylsulfinamoyl-3,6-dihydro-2H-pyridin-4-yl)phenyl]-5-fluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960683
(2S)-2-amino-1-(5-fluoro-1,3-dihydroisoindol-2-yl)-2-(1-methylcyclohexyl)ethanone
CID 139311596

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 176960523) is 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is CC(C)(O)CCS(=O)(=O)CCCC1(c2ccc(NC(=O)N3Cc4ccc(F)cc4C3)cc2)CCCCC1.
What is the InChIKey of 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is UFLDBCMFRCUQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN2O4S/c1-28(2,34)16-18-37(35,36)17-6-15-29(13-4-3-5-14-29)24-8-11-26(12-9-24)31-27(33)32-20-22-7-10-25(30)19-23(22)21-32/h7-12,19,34H,3-6,13-18,20-21H2,1-2H3,(H,31,33).
What are the key properties of 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide?
5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 530.71 g/mol, XLogP of 5.93, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[4-[1-[3-(3-hydroxy-3-methylbutyl)sulfonylpropyl]cyclohexyl]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).