N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline

C30H31N3 — CID 177492824

IUPACN-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline
SMILESc1ccc([C@@H](Nc2ccc(-c3ccncc3)cc2)[C@H](c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C30H31N3/c1-4-10-26(11-5-1)29(30(27-12-6-2-7-13-27)33-22-8-3-9-23-33)32-28-16-14-24(15-17-28)25-18-20-31-21-19-25/h1-2,4-7,10-21,29-30,32H,3,8-9,22-23H2/t29-,30+/m1/s1
InChIKeyJMCXIUGPDBALIM-IHLOFXLRSA-N
MW433.60 g/mol
LogP7.13
Rot. Bonds7

About N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline

N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline (PubChem CID 177492824) has the molecular formula C30H31N3 and a molecular weight of 433.60 g/mol. Its IUPAC name is N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline.

Molecular Properties

Compound NameN-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline
PubChem CID177492824
Molecular FormulaC30H31N3
Molecular Weight433.60 g/mol
Exact Mass433.25
IUPAC NameN-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline
SMILESc1ccc([C@@H](Nc2ccc(-c3ccncc3)cc2)[C@H](c2ccccc2)N2CCCCC2)cc1
InChIInChI=1S/C30H31N3/c1-4-10-26(11-5-1)29(30(27-12-6-2-7-13-27)33-22-8-3-9-23-33)32-28-16-14-24(15-17-28)25-18-20-31-21-19-25/h1-2,4-7,10-21,29-30,32H,3,8-9,22-23H2/t29-,30+/m1/s1
InChIKeyJMCXIUGPDBALIM-IHLOFXLRSA-N
XLogP7.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline?
The IUPAC name of N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline (CID 177492824) is N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline.
What is the SMILES notation for N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline?
The canonical SMILES for N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline is c1ccc([C@@H](Nc2ccc(-c3ccncc3)cc2)[C@H](c2ccccc2)N2CCCCC2)cc1.
What is the InChIKey of N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline?
The InChIKey is JMCXIUGPDBALIM-IHLOFXLRSA-N. The full InChI is InChI=1S/C30H31N3/c1-4-10-26(11-5-1)29(30(27-12-6-2-7-13-27)33-22-8-3-9-23-33)32-28-16-14-24(15-17-28)25-18-20-31-21-19-25/h1-2,4-7,10-21,29-30,32H,3,8-9,22-23H2/t29-,30+/m1/s1.
What are the key properties of N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline?
N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline has a molecular weight of 433.60 g/mol, XLogP of 7.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2S)-1,2-diphenyl-2-piperidin-1-ylethyl]-4-pyridin-4-ylaniline is sourced from PubChem (CID 177492824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).