1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate

C30H31F3N2O6 — CID 57122200

IUPAC1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H31F3N2O6/c1-38-26-14-13-24(41-30(31,32)33)15-22(26)17-34-25-16-23(28(36)39-2)18-35(27(25)21-11-7-4-8-12-21)29(37)40-19-20-9-5-3-6-10-20/h3-15,23,25,27,34H,16-19H2,1-2H3/t23-,25-,27+/m1/s1
InChIKeyFEZBIWQVRPKATP-HYZYYIOASA-N
MW572.58 g/mol
LogP5.62
Rot. Bonds9

About 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate

1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate (PubChem CID 57122200) has the molecular formula C30H31F3N2O6 and a molecular weight of 572.58 g/mol. Its IUPAC name is 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
PubChem CID57122200
Molecular FormulaC30H31F3N2O6
Molecular Weight572.58 g/mol
Exact Mass572.21
IUPAC Name1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C30H31F3N2O6/c1-38-26-14-13-24(41-30(31,32)33)15-22(26)17-34-25-16-23(28(36)39-2)18-35(27(25)21-11-7-4-8-12-21)29(37)40-19-20-9-5-3-6-10-20/h3-15,23,25,27,34H,16-19H2,1-2H3/t23-,25-,27+/m1/s1
InChIKeyFEZBIWQVRPKATP-HYZYYIOASA-N
XLogP5.62
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.58
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

(3S,4R)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-3-phenylpiperidine-1-carboxamide;hydrochloride
CID 69056577
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
methyl (2R,3R,4S,5S)-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylate
CID 15454897
benzyl (2S,3S)-3-amino-2-phenylpyrrolidine-1-carboxylate;4-methylbenzenesulfonic acid;(2S,3S)-2-phenyl-N-[[2-propan-2-yloxy-5-(trifluoromethoxy)phenyl]methyl]pyrrolidin-3-amine
CID 87801564
(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
1-O-benzyl 3-O-methyl 6-ethylpiperidine-1,3-dicarboxylate
CID 67044013
N-[[2-methoxy-5-(trifluoromethoxy)phenyl]methyl]-3-phenylbicyclo[2.2.1]heptan-2-amine
CID 139699820
4-[(3S,4R)-3-benzhydryl-4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]piperidin-1-yl]-4-oxobutanoic acid
CID 87678132
4-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-2-methyl-5-phenylpyrrolidine-3-carboxylic acid
CID 70301789
tert-butyl (2S,3S)-3-[[2-methoxy-5-(1,1,3,3,3-pentafluoroprop-1-en-2-yl)phenyl]methylamino]-2-phenylpiperidine-1-carboxylate
CID 70001040
cyclohexyl-[3-[(5-cyclopentyl-2-methoxyphenyl)methylamino]-2-phenylpyrrolidin-1-yl]methanone
CID 134532428

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate (CID 57122200) is 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate is COC(=O)[C@@H]1C[C@@H](NCc2cc(OC(F)(F)F)ccc2OC)[C@H](c2ccccc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate?
The InChIKey is FEZBIWQVRPKATP-HYZYYIOASA-N. The full InChI is InChI=1S/C30H31F3N2O6/c1-38-26-14-13-24(41-30(31,32)33)15-22(26)17-34-25-16-23(28(36)39-2)18-35(27(25)21-11-7-4-8-12-21)29(37)40-19-20-9-5-3-6-10-20/h3-15,23,25,27,34H,16-19H2,1-2H3/t23-,25-,27+/m1/s1.
What are the key properties of 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate?
1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate has a molecular weight of 572.58 g/mol, XLogP of 5.62, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 3-O-methyl (3R,5R,6S)-5-[[2-methoxy-5-(trifluoromethoxy)phenyl]methylamino]-6-phenylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 57122200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).