(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one

C20H22F2N2O — CID 90654729

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one
SMILESNC[C@H]1CN(CCc2ccccc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H22F2N2O/c21-16-6-7-19(22)18(10-16)17-11-20(25)24(13-15(17)12-23)9-8-14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13,23H2/t15-,17-/m0/s1
InChIKeyNJWLOIBYIDEIDO-RDJZCZTQSA-N
MW344.40 g/mol
LogP3.10
Rot. Bonds5

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one (PubChem CID 90654729) has the molecular formula C20H22F2N2O and a molecular weight of 344.40 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one
PubChem CID90654729
Molecular FormulaC20H22F2N2O
Molecular Weight344.40 g/mol
Exact Mass344.17
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one
SMILESNC[C@H]1CN(CCc2ccccc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H22F2N2O/c21-16-6-7-19(22)18(10-16)17-11-20(25)24(13-15(17)12-23)9-8-14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13,23H2/t15-,17-/m0/s1
InChIKeyNJWLOIBYIDEIDO-RDJZCZTQSA-N
XLogP3.10
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one (CID 90654729) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one is NC[C@H]1CN(CCc2ccccc2)C(=O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one?
The InChIKey is NJWLOIBYIDEIDO-RDJZCZTQSA-N. The full InChI is InChI=1S/C20H22F2N2O/c21-16-6-7-19(22)18(10-16)17-11-20(25)24(13-15(17)12-23)9-8-14-4-2-1-3-5-14/h1-7,10,15,17H,8-9,11-13,23H2/t15-,17-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one has a molecular weight of 344.40 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(2-phenylethyl)piperidin-2-one is sourced from PubChem (CID 90654729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).