(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione

C20H19F3N2O4 — CID 154572821

IUPAC(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1C(=O)CC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C20H19F3N2O4/c1-28-16-8-7-14(29-20(21,22)23)9-13(16)11-24-19-15(26)10-17(27)25-18(19)12-5-3-2-4-6-12/h2-9,18-19,24H,10-11H2,1H3,(H,25,27)/t18-,19-/m0/s1
InChIKeySQBCTTVGKCSVTP-OALUTQOASA-N
MW408.38 g/mol
LogP2.88
Rot. Bonds6

About (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione

(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione (PubChem CID 154572821) has the molecular formula C20H19F3N2O4 and a molecular weight of 408.38 g/mol. Its IUPAC name is (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione.

Molecular Properties

Compound Name(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
PubChem CID154572821
Molecular FormulaC20H19F3N2O4
Molecular Weight408.38 g/mol
Exact Mass408.13
IUPAC Name(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione
SMILESCOc1ccc(OC(F)(F)F)cc1CN[C@H]1C(=O)CC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C20H19F3N2O4/c1-28-16-8-7-14(29-20(21,22)23)9-13(16)11-24-19-15(26)10-17(27)25-18(19)12-5-3-2-4-6-12/h2-9,18-19,24H,10-11H2,1H3,(H,25,27)/t18-,19-/m0/s1
InChIKeySQBCTTVGKCSVTP-OALUTQOASA-N
XLogP2.88
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.38
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 15228060
(2R,3R)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine;hydrochloride
CID 67677445
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenyl-2-azabicyclo[3.2.1]octan-4-amine
CID 18982919
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
CID 70301789
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-8-methyl-3-phenyl-2-azabicyclo[3.3.1]nonan-4-amine
CID 18982909
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
CID 15454897
benzene;(3S)-N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 142835645
(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056582
(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]piperidin-3-amine
CID 10272852
(2R,3R)-N-[[2-cyclopropyloxy-5-(trifluoromethoxy)phenyl]methyl]-2-phenylpiperidin-3-amine
CID 70019616

Frequently Asked Questions

What is the IUPAC name of (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione?
The IUPAC name of (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione (CID 154572821) is (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione.
What is the SMILES notation for (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione?
The canonical SMILES for (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione is COc1ccc(OC(F)(F)F)cc1CN[C@H]1C(=O)CC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione?
The InChIKey is SQBCTTVGKCSVTP-OALUTQOASA-N. The full InChI is InChI=1S/C20H19F3N2O4/c1-28-16-8-7-14(29-20(21,22)23)9-13(16)11-24-19-15(26)10-17(27)25-18(19)12-5-3-2-4-6-12/h2-9,18-19,24H,10-11H2,1H3,(H,25,27)/t18-,19-/m0/s1.
What are the key properties of (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione?
(5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione has a molecular weight of 408.38 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-2,4-dione is sourced from PubChem (CID 154572821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).