methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

C31H26Cl2N2O2 — CID 25135608

IUPACmethyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H26Cl2N2O2/c1-37-31(36)29-27(34-25-8-4-2-5-9-25)20-28(21-12-16-23(32)17-13-21)35(26-10-6-3-7-11-26)30(29)22-14-18-24(33)19-15-22/h2-19,28,30,34H,20H2,1H3/t28-,30+/m0/s1
InChIKeyNANGDLPJMIPVNK-MFMCTBQISA-N
MW529.47 g/mol
LogP8.23
Rot. Bonds6

About methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate

methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (PubChem CID 25135608) has the molecular formula C31H26Cl2N2O2 and a molecular weight of 529.47 g/mol. Its IUPAC name is methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
PubChem CID25135608
Molecular FormulaC31H26Cl2N2O2
Molecular Weight529.47 g/mol
Exact Mass528.14
IUPAC Namemethyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H26Cl2N2O2/c1-37-31(36)29-27(34-25-8-4-2-5-9-25)20-28(21-12-16-23(32)17-13-21)35(26-10-6-3-7-11-26)30(29)22-14-18-24(33)19-15-22/h2-19,28,30,34H,20H2,1H3/t28-,30+/m0/s1
InChIKeyNANGDLPJMIPVNK-MFMCTBQISA-N
XLogP8.23
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.47
LogP ≤ 58.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate (CID 25135608) is methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is COC(=O)C1=C(Nc2ccccc2)C[C@@H](c2ccc(Cl)cc2)N(c2ccccc2)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
The InChIKey is NANGDLPJMIPVNK-MFMCTBQISA-N. The full InChI is InChI=1S/C31H26Cl2N2O2/c1-37-31(36)29-27(34-25-8-4-2-5-9-25)20-28(21-12-16-23(32)17-13-21)35(26-10-6-3-7-11-26)30(29)22-14-18-24(33)19-15-22/h2-19,28,30,34H,20H2,1H3/t28-,30+/m0/s1.
What are the key properties of methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate?
methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 8.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-4-anilino-2,6-bis(4-chlorophenyl)-1-phenyl-3,6-dihydro-2H-pyridine-5-carboxylate is sourced from PubChem (CID 25135608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).