N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine

C23H29FN2O2S — CID 130453535

IUPACN-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCS(=O)(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H29FN2O2S/c1-29(27,28)20-9-7-18(8-10-20)16-26-13-11-23(24,12-14-26)17-25-22-15-21(22)19-5-3-2-4-6-19/h2-10,21-22,25H,11-17H2,1H3
InChIKeyBFBRGDFFDANMIQ-UHFFFAOYSA-N
MW416.56 g/mol
LogP3.54
Rot. Bonds7

About N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine

N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 130453535) has the molecular formula C23H29FN2O2S and a molecular weight of 416.56 g/mol. Its IUPAC name is N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID130453535
Molecular FormulaC23H29FN2O2S
Molecular Weight416.56 g/mol
Exact Mass416.19
IUPAC NameN-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESCS(=O)(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1
InChIInChI=1S/C23H29FN2O2S/c1-29(27,28)20-9-7-18(8-10-20)16-26-13-11-23(24,12-14-26)17-25-22-15-21(22)19-5-3-2-4-6-19/h2-10,21-22,25H,11-17H2,1H3
InChIKeyBFBRGDFFDANMIQ-UHFFFAOYSA-N
XLogP3.54
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine (CID 130453535) is N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine is CS(=O)(=O)c1ccc(CN2CCC(F)(CNC3CC3c3ccccc3)CC2)cc1.
What is the InChIKey of N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is BFBRGDFFDANMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN2O2S/c1-29(27,28)20-9-7-18(8-10-20)16-26-13-11-23(24,12-14-26)17-25-22-15-21(22)19-5-3-2-4-6-19/h2-10,21-22,25H,11-17H2,1H3.
What are the key properties of N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine?
N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 416.56 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-fluoro-1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 130453535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).