1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide

C29H28FN3O3 — CID 159282291

IUPAC1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide
SMILESCc1cc(C2=NCc3ccc(C(=O)CC4CCCC(Oc5cccc(F)c5)(C(N)=O)C4)cc32)ccn1
InChIInChI=1S/C29H28FN3O3/c1-18-12-21(9-11-32-18)27-25-14-20(7-8-22(25)17-33-27)26(34)13-19-4-3-10-29(16-19,28(31)35)36-24-6-2-5-23(30)15-24/h2,5-9,11-12,14-15,19H,3-4,10,13,16-17H2,1H3,(H2,31,35)
InChIKeyKZBMTPXAOWHLLI-UHFFFAOYSA-N
MW485.56 g/mol
LogP4.95
Rot. Bonds7

About 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide

1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide (PubChem CID 159282291) has the molecular formula C29H28FN3O3 and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide
PubChem CID159282291
Molecular FormulaC29H28FN3O3
Molecular Weight485.56 g/mol
Exact Mass485.21
IUPAC Name1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide
SMILESCc1cc(C2=NCc3ccc(C(=O)CC4CCCC(Oc5cccc(F)c5)(C(N)=O)C4)cc32)ccn1
InChIInChI=1S/C29H28FN3O3/c1-18-12-21(9-11-32-18)27-25-14-20(7-8-22(25)17-33-27)26(34)13-19-4-3-10-29(16-19,28(31)35)36-24-6-2-5-23(30)15-24/h2,5-9,11-12,14-15,19H,3-4,10,13,16-17H2,1H3,(H2,31,35)
InChIKeyKZBMTPXAOWHLLI-UHFFFAOYSA-N
XLogP4.95
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[(4-fluorophenyl)methyl]-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxylate
CID 159335705
1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-[(3S)-1-(1-phenylethyl)piperidin-3-yl]ethanone
CID 153133094
2-[3-(imidazo[4,5-b]pyridin-3-ylmethyl)cyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 147163811
2-[3-(4-fluorophenoxy)-3-(hydroxymethyl)piperidin-1-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 160502091
(5R)-1-[(2-fluoro-6-methoxyphenyl)methyl]-5-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]piperidin-2-one
CID 159630089
2-[(3S,6S)-6-(3,3-difluoroazetidine-1-carbonyl)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-1-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]ethanone
CID 158981603
2-[(1R,3R)-3-[(2-fluoro-6-methoxyphenyl)methyl]-3-hydroxycyclohexyl]-1-(3-imidazo[1,2-a]pyridin-6-yl-1H-isoindol-5-yl)ethanone
CID 158010706
2-[(1R,3R)-3-(benzimidazol-1-ylmethyl)-3-hydroxycyclohexyl]-1-[3-(2-methylindazol-5-yl)-1H-isoindol-5-yl]ethanone
CID 161425209
2-cyclohexyl-1-(2-methyl-4-pyridinyl)ethanone
CID 106754594
[2-amino-5-[6-[2-[(3S)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]acetyl]-3H-isoindol-1-yl]phenyl] acetate
CID 160976861
2-[3-[(2-fluorophenyl)methyl]-3-methoxycyclohexyl]-1-[3-(2-methyl-4-pyridinyl)-1H-indazol-5-yl]ethanone
CID 161183755
(2S,3S,4S)-2-methyl-1-[4-[6-(1-methylcyclopropyl)oxy-3H-isoindol-1-yl]-2-pyridinyl]pyrrolidine-3,4-diol
CID 159262084

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide (CID 159282291) is 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide is Cc1cc(C2=NCc3ccc(C(=O)CC4CCCC(Oc5cccc(F)c5)(C(N)=O)C4)cc32)ccn1.
What is the InChIKey of 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide?
The InChIKey is KZBMTPXAOWHLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O3/c1-18-12-21(9-11-32-18)27-25-14-20(7-8-22(25)17-33-27)26(34)13-19-4-3-10-29(16-19,28(31)35)36-24-6-2-5-23(30)15-24/h2,5-9,11-12,14-15,19H,3-4,10,13,16-17H2,1H3,(H2,31,35).
What are the key properties of 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide?
1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide has a molecular weight of 485.56 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenoxy)-3-[2-[3-(2-methyl-4-pyridinyl)-1H-isoindol-5-yl]-2-oxoethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 159282291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).