methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate

C28H29N3O3 — CID 91216987

IUPACmethyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NCc2cc(-c3ccc(C#N)cc3)ccc2OC)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H29N3O3/c1-33-27-13-12-23(21-10-8-20(17-29)9-11-21)16-24(27)18-30-26-14-15-31(28(32)34-2)19-25(26)22-6-4-3-5-7-22/h3-13,16,25-26,30H,14-15,18-19H2,1-2H3/t25-,26-/m0/s1
InChIKeyLTUPAJKNGQLFEX-UIOOFZCWSA-N
MW455.56 g/mol
LogP4.95
Rot. Bonds6

About methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate

methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate (PubChem CID 91216987) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
PubChem CID91216987
Molecular FormulaC28H29N3O3
Molecular Weight455.56 g/mol
Exact Mass455.22
IUPAC Namemethyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NCc2cc(-c3ccc(C#N)cc3)ccc2OC)[C@H](c2ccccc2)C1
InChIInChI=1S/C28H29N3O3/c1-33-27-13-12-23(21-10-8-20(17-29)9-11-21)16-24(27)18-30-26-14-15-31(28(32)34-2)19-25(26)22-6-4-3-5-7-22/h3-13,16,25-26,30H,14-15,18-19H2,1-2H3/t25-,26-/m0/s1
InChIKeyLTUPAJKNGQLFEX-UIOOFZCWSA-N
XLogP4.95
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
The IUPAC name of methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate (CID 91216987) is methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate is COC(=O)N1CC[C@H](NCc2cc(-c3ccc(C#N)cc3)ccc2OC)[C@H](c2ccccc2)C1.
What is the InChIKey of methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
The InChIKey is LTUPAJKNGQLFEX-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H29N3O3/c1-33-27-13-12-23(21-10-8-20(17-29)9-11-21)16-24(27)18-30-26-14-15-31(28(32)34-2)19-25(26)22-6-4-3-5-7-22/h3-13,16,25-26,30H,14-15,18-19H2,1-2H3/t25-,26-/m0/s1.
What are the key properties of methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate?
methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate has a molecular weight of 455.56 g/mol, XLogP of 4.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-[[5-(4-cyanophenyl)-2-methoxyphenyl]methylamino]-3-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 91216987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).