N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen

C29H35FN4O5 — CID 162096295

IUPACN-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1)C(=O)Cn1c(-c2ccc(F)cc2)noc1=O.[H][H]
InChIInChI=1S/C29H33FN4O5.H2/c1-18(2)16-24(25(35)17-34-26(33-39-29(34)38)19-12-14-21(30)15-13-19)32-28(37)22-10-6-7-11-23(22)31-27(36)20-8-4-3-5-9-20;/h3-5,8-9,12-15,18,22-24H,6-7,10-11,16-17H2,1-2H3,(H,31,36)(H,32,37);1H/t22-,23+,24-;/m0./s1
InChIKeyZEHFRGZDOKONOF-ZPMIJRNTSA-N
MW538.62 g/mol
LogP3.98
Rot. Bonds10

About N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen

N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen (PubChem CID 162096295) has the molecular formula C29H35FN4O5 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen.

Molecular Properties

Compound NameN-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
PubChem CID162096295
Molecular FormulaC29H35FN4O5
Molecular Weight538.62 g/mol
Exact Mass538.26
IUPAC NameN-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen
SMILESCC(C)C[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1)C(=O)Cn1c(-c2ccc(F)cc2)noc1=O.[H][H]
InChIInChI=1S/C29H33FN4O5.H2/c1-18(2)16-24(25(35)17-34-26(33-39-29(34)38)19-12-14-21(30)15-13-19)32-28(37)22-10-6-7-11-23(22)31-27(36)20-8-4-3-5-9-20;/h3-5,8-9,12-15,18,22-24H,6-7,10-11,16-17H2,1-2H3,(H,31,36)(H,32,37);1H/t22-,23+,24-;/m0./s1
InChIKeyZEHFRGZDOKONOF-ZPMIJRNTSA-N
XLogP3.98
TPSA123.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.62
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen?
The IUPAC name of N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen (CID 162096295) is N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen.
What is the SMILES notation for N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen?
The canonical SMILES for N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen is CC(C)C[C@H](NC(=O)[C@H]1CCCC[C@H]1NC(=O)c1ccccc1)C(=O)Cn1c(-c2ccc(F)cc2)noc1=O.[H][H].
What is the InChIKey of N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen?
The InChIKey is ZEHFRGZDOKONOF-ZPMIJRNTSA-N. The full InChI is InChI=1S/C29H33FN4O5.H2/c1-18(2)16-24(25(35)17-34-26(33-39-29(34)38)19-12-14-21(30)15-13-19)32-28(37)22-10-6-7-11-23(22)31-27(36)20-8-4-3-5-9-20;/h3-5,8-9,12-15,18,22-24H,6-7,10-11,16-17H2,1-2H3,(H,31,36)(H,32,37);1H/t22-,23+,24-;/m0./s1.
What are the key properties of N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen?
N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen has a molecular weight of 538.62 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-2-[[(3S)-1-[3-(4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]carbamoyl]cyclohexyl]benzamide;molecular hydrogen is sourced from PubChem (CID 162096295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).