(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one

C19H17F5N2O — CID 90654717

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one
SMILESNC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H17F5N2O/c20-13-3-6-17(21)16(7-13)15-8-18(27)26(10-11(15)9-25)14-4-1-12(2-5-14)19(22,23)24/h1-7,11,15H,8-10,25H2/t11-,15-/m0/s1
InChIKeyOTDBHGLRLRKILV-NHYWBVRUSA-N
MW384.35 g/mol
LogP4.08
Rot. Bonds3

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one (PubChem CID 90654717) has the molecular formula C19H17F5N2O and a molecular weight of 384.35 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one
PubChem CID90654717
Molecular FormulaC19H17F5N2O
Molecular Weight384.35 g/mol
Exact Mass384.13
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one
SMILESNC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C19H17F5N2O/c20-13-3-6-17(21)16(7-13)15-8-18(27)26(10-11(15)9-25)14-4-1-12(2-5-14)19(22,23)24/h1-7,11,15H,8-10,25H2/t11-,15-/m0/s1
InChIKeyOTDBHGLRLRKILV-NHYWBVRUSA-N
XLogP4.08
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.35
LogP ≤ 54.08
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-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one (CID 90654717) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one is NC[C@H]1CN(c2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one?
The InChIKey is OTDBHGLRLRKILV-NHYWBVRUSA-N. The full InChI is InChI=1S/C19H17F5N2O/c20-13-3-6-17(21)16(7-13)15-8-18(27)26(10-11(15)9-25)14-4-1-12(2-5-14)19(22,23)24/h1-7,11,15H,8-10,25H2/t11-,15-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[4-(trifluoromethyl)phenyl]piperidin-2-one has a molecular weight of 384.35 g/mol, XLogP of 4.08, 3 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-[4-(trifluoromethyl)phenyl]piperidin-2-one is sourced from PubChem (CID 90654717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).