(4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone

C31H38N4O — CID 44570491

IUPAC(4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H38N4O/c1-23-20-34(21-24(2)32-23)22-25-12-14-26(15-13-25)29-10-6-7-11-30(29)31(36)35-18-16-28(17-19-35)33-27-8-4-3-5-9-27/h3-15,23-24,28,32-33H,16-22H2,1-2H3/t23-,24+
InChIKeyZQBXYQUUWVYTEK-PSWAGMNNSA-N
MW482.67 g/mol
LogP5.25
Rot. Bonds6

About (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone

(4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone (PubChem CID 44570491) has the molecular formula C31H38N4O and a molecular weight of 482.67 g/mol. Its IUPAC name is (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone.

Molecular Properties

Compound Name(4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone
PubChem CID44570491
Molecular FormulaC31H38N4O
Molecular Weight482.67 g/mol
Exact Mass482.30
IUPAC Name(4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H38N4O/c1-23-20-34(21-24(2)32-23)22-25-12-14-26(15-13-25)29-10-6-7-11-30(29)31(36)35-18-16-28(17-19-35)33-27-8-4-3-5-9-27/h3-15,23-24,28,32-33H,16-22H2,1-2H3/t23-,24+
InChIKeyZQBXYQUUWVYTEK-PSWAGMNNSA-N
XLogP5.25
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone?
The IUPAC name of (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone (CID 44570491) is (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone.
What is the SMILES notation for (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone?
The canonical SMILES for (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone is C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Nc4ccccc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone?
The InChIKey is ZQBXYQUUWVYTEK-PSWAGMNNSA-N. The full InChI is InChI=1S/C31H38N4O/c1-23-20-34(21-24(2)32-23)22-25-12-14-26(15-13-25)29-10-6-7-11-30(29)31(36)35-18-16-28(17-19-35)33-27-8-4-3-5-9-27/h3-15,23-24,28,32-33H,16-22H2,1-2H3/t23-,24+.
What are the key properties of (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone?
(4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone has a molecular weight of 482.67 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-anilinopiperidin-1-yl)-[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]methanone is sourced from PubChem (CID 44570491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).