5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile

C24H23F3N2O3 — CID 172582777

IUPAC5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1cc(OCC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)ccc1F
InChIInChI=1S/C24H23F3N2O3/c25-19-9-17(10-20(26)12-19)23-7-8-32-29(23)24(30)16-3-1-15(2-4-16)14-31-21-5-6-22(27)18(11-21)13-28/h5-6,9-12,15-16,23H,1-4,7-8,14H2/t15?,16?,23-/m0/s1
InChIKeyZDOMZJWGRVHLGV-NCOUDYQVSA-N
MW444.45 g/mol
LogP5.07
Rot. Bonds5

About 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile

5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile (PubChem CID 172582777) has the molecular formula C24H23F3N2O3 and a molecular weight of 444.45 g/mol. Its IUPAC name is 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile.

Molecular Properties

Compound Name5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
PubChem CID172582777
Molecular FormulaC24H23F3N2O3
Molecular Weight444.45 g/mol
Exact Mass444.17
IUPAC Name5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
SMILESN#Cc1cc(OCC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)ccc1F
InChIInChI=1S/C24H23F3N2O3/c25-19-9-17(10-20(26)12-19)23-7-8-32-29(23)24(30)16-3-1-15(2-4-16)14-31-21-5-6-22(27)18(11-21)13-28/h5-6,9-12,15-16,23H,1-4,7-8,14H2/t15?,16?,23-/m0/s1
InChIKeyZDOMZJWGRVHLGV-NCOUDYQVSA-N
XLogP5.07
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.45
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
CID 172582814
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
3-[2-(cyclohexanecarbonyl)-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172582946
3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581829
[(3R)-3-(3,5-difluorophenyl)-1,2-oxazolidin-2-yl]-(1-ethylpiperidin-4-yl)methanone
CID 155250733
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluorobenzimidazole-5-carboxamide
CID 172581708
[4-[(5-fluoro-2-methyl-4-pyridinyl)methyl]cyclohexyl]-[(3S)-3-(6-methyl-3-pyridinyl)-1,2-oxazolidin-2-yl]methanone
CID 172581704
6-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-2,3-dihydroisoindol-1-one
CID 172581796
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
CID 172581928
5-[(3S)-2-[4-[(6-fluoropyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172581548

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile?
The IUPAC name of 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile (CID 172582777) is 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile.
What is the SMILES notation for 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile?
The canonical SMILES for 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile is N#Cc1cc(OCC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(F)c3)CC2)ccc1F.
What is the InChIKey of 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile?
The InChIKey is ZDOMZJWGRVHLGV-NCOUDYQVSA-N. The full InChI is InChI=1S/C24H23F3N2O3/c25-19-9-17(10-20(26)12-19)23-7-8-32-29(23)24(30)16-3-1-15(2-4-16)14-31-21-5-6-22(27)18(11-21)13-28/h5-6,9-12,15-16,23H,1-4,7-8,14H2/t15?,16?,23-/m0/s1.
What are the key properties of 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile?
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile has a molecular weight of 444.45 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile is sourced from PubChem (CID 172582777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).