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

C19H20F2N2O2 — CID 90654718

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C19H20F2N2O2/c1-25-15-5-3-14(4-6-15)23-11-12(10-22)16(9-19(23)24)17-8-13(20)2-7-18(17)21/h2-8,12,16H,9-11,22H2,1H3/t12-,16-/m0/s1
InChIKeyAKRQFSGTFVOMDX-LRDDRELGSA-N
MW346.38 g/mol
LogP3.07
Rot. Bonds4

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

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one (PubChem CID 90654718) has the molecular formula C19H20F2N2O2 and a molecular weight of 346.38 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
PubChem CID90654718
Molecular FormulaC19H20F2N2O2
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one
SMILESCOc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1
InChIInChI=1S/C19H20F2N2O2/c1-25-15-5-3-14(4-6-15)23-11-12(10-22)16(9-19(23)24)17-8-13(20)2-7-18(17)21/h2-8,12,16H,9-11,22H2,1H3/t12-,16-/m0/s1
InChIKeyAKRQFSGTFVOMDX-LRDDRELGSA-N
XLogP3.07
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one (CID 90654718) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one is COc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cc1.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?
The InChIKey is AKRQFSGTFVOMDX-LRDDRELGSA-N. The full InChI is InChI=1S/C19H20F2N2O2/c1-25-15-5-3-14(4-6-15)23-11-12(10-22)16(9-19(23)24)17-8-13(20)2-7-18(17)21/h2-8,12,16H,9-11,22H2,1H3/t12-,16-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one has a molecular weight of 346.38 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-(4-methoxyphenyl)piperidin-2-one is sourced from PubChem (CID 90654718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).