N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

C18H25FN2O2 — CID 2097244

IUPACN-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25FN2O2/c1-12(2)16(18(23)20-13-8-4-3-5-9-13)21-17(22)14-10-6-7-11-15(14)19/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyJMCZWBAXYCCCDO-INIZCTEOSA-N
MW320.41 g/mol
LogP3.03
Rot. Bonds5

About N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide

N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (PubChem CID 2097244) has the molecular formula C18H25FN2O2 and a molecular weight of 320.41 g/mol. Its IUPAC name is N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
PubChem CID2097244
Molecular FormulaC18H25FN2O2
Molecular Weight320.41 g/mol
Exact Mass320.19
IUPAC NameN-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide
SMILESCC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1CCCCC1
InChIInChI=1S/C18H25FN2O2/c1-12(2)16(18(23)20-13-8-4-3-5-9-13)21-17(22)14-10-6-7-11-15(14)19/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1
InChIKeyJMCZWBAXYCCCDO-INIZCTEOSA-N
XLogP3.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The IUPAC name of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide (CID 2097244) is N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide.
What is the SMILES notation for N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The canonical SMILES for N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is CC(C)[C@H](NC(=O)c1ccccc1F)C(=O)NC1CCCCC1.
What is the InChIKey of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
The InChIKey is JMCZWBAXYCCCDO-INIZCTEOSA-N. The full InChI is InChI=1S/C18H25FN2O2/c1-12(2)16(18(23)20-13-8-4-3-5-9-13)21-17(22)14-10-6-7-11-15(14)19/h6-7,10-13,16H,3-5,8-9H2,1-2H3,(H,20,23)(H,21,22)/t16-/m0/s1.
What are the key properties of N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide?
N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide has a molecular weight of 320.41 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(cyclohexylamino)-3-methyl-1-oxobutan-2-yl]-2-fluorobenzamide is sourced from PubChem (CID 2097244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).