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

C20H19F5N2O — CID 90654725

IUPAC(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESNC[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H19F5N2O/c21-15-5-6-18(22)17(7-15)16-8-19(28)27(11-13(16)9-26)10-12-1-3-14(4-2-12)20(23,24)25/h1-7,13,16H,8-11,26H2/t13-,16-/m0/s1
InChIKeyVJFWRSZCAULGRE-BBRMVZONSA-N
MW398.38 g/mol
LogP4.07
Rot. Bonds4

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

(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one (PubChem CID 90654725) has the molecular formula C20H19F5N2O and a molecular weight of 398.38 g/mol. Its IUPAC name is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one.

Molecular Properties

Compound Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
PubChem CID90654725
Molecular FormulaC20H19F5N2O
Molecular Weight398.38 g/mol
Exact Mass398.14
IUPAC Name(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one
SMILESNC[C@H]1CN(Cc2ccc(C(F)(F)F)cc2)C(=O)C[C@@H]1c1cc(F)ccc1F
InChIInChI=1S/C20H19F5N2O/c21-15-5-6-18(22)17(7-15)16-8-19(28)27(11-13(16)9-26)10-12-1-3-14(4-2-12)20(23,24)25/h1-7,13,16H,8-11,26H2/t13-,16-/m0/s1
InChIKeyVJFWRSZCAULGRE-BBRMVZONSA-N
XLogP4.07
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.38
LogP ≤ 54.07
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]methyl]piperidin-2-one?
The IUPAC name of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one (CID 90654725) is (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one.
What is the SMILES notation for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
The canonical SMILES for (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one is NC[C@H]1CN(Cc2ccc(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]methyl]piperidin-2-one?
The InChIKey is VJFWRSZCAULGRE-BBRMVZONSA-N. The full InChI is InChI=1S/C20H19F5N2O/c21-15-5-6-18(22)17(7-15)16-8-19(28)27(11-13(16)9-26)10-12-1-3-14(4-2-12)20(23,24)25/h1-7,13,16H,8-11,26H2/t13-,16-/m0/s1.
What are the key properties of (4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one?
(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-2-one has a molecular weight of 398.38 g/mol, XLogP of 4.07, 4 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]methyl]piperidin-2-one is sourced from PubChem (CID 90654725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).