N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide

C22H24F2N2O3 — CID 176960746

IUPACN-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccc(C2CCC(C(O)O)CC2)cc1)N1Cc2cc(F)cc(F)c2C1
InChIInChI=1S/C22H24F2N2O3/c23-17-9-16-11-26(12-19(16)20(24)10-17)22(29)25-18-7-5-14(6-8-18)13-1-3-15(4-2-13)21(27)28/h5-10,13,15,21,27-28H,1-4,11-12H2,(H,25,29)
InChIKeyNXSNSGRDVCRFHZ-UHFFFAOYSA-N
MW402.44 g/mol
LogP4.10
Rot. Bonds3

About N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide

N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide (PubChem CID 176960746) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
PubChem CID176960746
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC NameN-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
SMILESO=C(Nc1ccc(C2CCC(C(O)O)CC2)cc1)N1Cc2cc(F)cc(F)c2C1
InChIInChI=1S/C22H24F2N2O3/c23-17-9-16-11-26(12-19(16)20(24)10-17)22(29)25-18-7-5-14(6-8-18)13-1-3-15(4-2-13)21(27)28/h5-10,13,15,21,27-28H,1-4,11-12H2,(H,25,29)
InChIKeyNXSNSGRDVCRFHZ-UHFFFAOYSA-N
XLogP4.10
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

4,6-difluoro-N-[4-[1-(2-fluoroethylcarbamoyl)piperidin-4-yl]phenyl]-1,3-dihydroisoindole-2-carboxamide
CID 176960577
N-[4-[1-(2,2-dimethylpropylcarbamoyl)piperidin-4-yl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide
CID 176960821
N-(4-cyclohexylphenyl)-1,3-dihydroisoindole-2-carboxamide;ethane
CID 176960927
3-fluoro-N-[4-(1-sulfamoylpiperidin-4-yl)phenyl]-5,7-dihydropyrrolo[3,4-b]pyridine-6-carboxamide
CID 176961054
N-(4-cyclohexylphenyl)-4-methylpiperazine-1-carboxamide
CID 166373547
N-(4-fluorophenyl)-2-(4-phenylcyclohexyl)propanamide
CID 121325032
N-[4-[(3aR,6aR)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]phenyl]-4-(4-fluorophenyl)piperidine-1-carboxamide
CID 59558062
N-(4-fluorophenyl)-4-sulfanylpiperidine-1-carboxamide
CID 123534187
4-amino-N-(4-fluorophenyl)piperidine-1-carboxamide
CID 16773171
(3R)-3-amino-N-(4-cyclohexylphenyl)piperidine-1-carboxamide
CID 125156002
ethane;5-fluoro-N-(4-heptan-4-ylphenyl)-1,3-dihydroisoindole-2-carboxamide
CID 176960851
N-(4-bromo-3-fluorophenyl)-4-(1-hydroxyethyl)piperidine-1-carboxamide
CID 111475420

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide (CID 176960746) is N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide is O=C(Nc1ccc(C2CCC(C(O)O)CC2)cc1)N1Cc2cc(F)cc(F)c2C1.
What is the InChIKey of N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is NXSNSGRDVCRFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c23-17-9-16-11-26(12-19(16)20(24)10-17)22(29)25-18-7-5-14(6-8-18)13-1-3-15(4-2-13)21(27)28/h5-10,13,15,21,27-28H,1-4,11-12H2,(H,25,29).
What are the key properties of N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide?
N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 402.44 g/mol, XLogP of 4.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(dihydroxymethyl)cyclohexyl]phenyl]-4,6-difluoro-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 176960746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).