3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide

C26H27F2N3O3 — CID 172582002

IUPAC3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)c1
InChIInChI=1S/C26H27F2N3O3/c1-30-25(32)21-9-17(11-22(27)14-21)8-16-2-4-19(5-3-16)26(33)31-24(6-7-34-31)20-10-18(15-29)12-23(28)13-20/h9-14,16,19,24H,2-8H2,1H3,(H,30,32)/t16?,19?,24-/m0/s1
InChIKeyKZYRJLPOQLIBRC-UNWOSTBVSA-N
MW467.52 g/mol
LogP4.45
Rot. Bonds5

About 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide

3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide (PubChem CID 172582002) has the molecular formula C26H27F2N3O3 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
PubChem CID172582002
Molecular FormulaC26H27F2N3O3
Molecular Weight467.52 g/mol
Exact Mass467.20
IUPAC Name3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
SMILESCNC(=O)c1cc(F)cc(CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)c1
InChIInChI=1S/C26H27F2N3O3/c1-30-25(32)21-9-17(11-22(27)14-21)8-16-2-4-19(5-3-16)26(33)31-24(6-7-34-31)20-10-18(15-29)12-23(28)13-20/h9-14,16,19,24H,2-8H2,1H3,(H,30,32)/t16?,19?,24-/m0/s1
InChIKeyKZYRJLPOQLIBRC-UNWOSTBVSA-N
XLogP4.45
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
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
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
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581608
4-[[3-fluoro-5-(methylcarbamoyl)phenyl]methyl]cyclohexane-1-carboxylic acid
CID 172582168
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
CID 172581928
3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582101
3-fluoro-5-[(3S)-2-[1-(5-fluoro-6-methoxypyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 170957536
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 172582777
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluorobenzimidazole-5-carboxamide
CID 172581708
5-[(3S)-2-[4-(hydroxymethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]pyridine-3-carbonitrile
CID 172582773

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide?
The IUPAC name of 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide (CID 172582002) is 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide?
The canonical SMILES for 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide is CNC(=O)c1cc(F)cc(CC2CCC(C(=O)N3OCC[C@H]3c3cc(F)cc(C#N)c3)CC2)c1.
What is the InChIKey of 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide?
The InChIKey is KZYRJLPOQLIBRC-UNWOSTBVSA-N. The full InChI is InChI=1S/C26H27F2N3O3/c1-30-25(32)21-9-17(11-22(27)14-21)8-16-2-4-19(5-3-16)26(33)31-24(6-7-34-31)20-10-18(15-29)12-23(28)13-20/h9-14,16,19,24H,2-8H2,1H3,(H,30,32)/t16?,19?,24-/m0/s1.
What are the key properties of 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide?
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide has a molecular weight of 467.52 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide is sourced from PubChem (CID 172582002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).