(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one

C18H16F5N3O — CID 90654722

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
SMILESNC[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H16F5N3O/c19-11-1-3-15(20)14(5-11)13-6-17(27)26(9-10(13)7-24)12-2-4-16(25-8-12)18(21,22)23/h1-5,8,10,13H,6-7,9,24H2/t10-,13-/m0/s1
InChIKeyLXHGSHFDDCQMDV-GWCFXTLKSA-N
MW385.34 g/mol
LogP3.47
Rot. Bonds3

About (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one (PubChem CID 90654722) has the molecular formula C18H16F5N3O and a molecular weight of 385.34 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
PubChem CID90654722
Molecular FormulaC18H16F5N3O
Molecular Weight385.34 g/mol
Exact Mass385.12
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one
SMILESNC[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C18H16F5N3O/c19-11-1-3-15(20)14(5-11)13-6-17(27)26(9-10(13)7-24)12-2-4-16(25-8-12)18(21,22)23/h1-5,8,10,13H,6-7,9,24H2/t10-,13-/m0/s1
InChIKeyLXHGSHFDDCQMDV-GWCFXTLKSA-N
XLogP3.47
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.34
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one (CID 90654722) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one is NC[C@H]1CN(c2ccc(C(F)(F)F)nc2)C(=O)C[C@@H]1c1cc(F)ccc1F.
What is the InChIKey of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
The InChIKey is LXHGSHFDDCQMDV-GWCFXTLKSA-N. The full InChI is InChI=1S/C18H16F5N3O/c19-11-1-3-15(20)14(5-11)13-6-17(27)26(9-10(13)7-24)12-2-4-16(25-8-12)18(21,22)23/h1-5,8,10,13H,6-7,9,24H2/t10-,13-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one has a molecular weight of 385.34 g/mol, XLogP of 3.47, 3 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-[6-(trifluoromethyl)-3-pyridinyl]piperidin-2-one is sourced from PubChem (CID 90654722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).