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

C32H38FN3O — CID 44570489

IUPAC[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+
InChIKeyYGTZEUKLDBWBIS-PSWAGMNNSA-N
MW499.67 g/mol
LogP5.77
Rot. Bonds6

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

[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 44570489) has the molecular formula C32H38FN3O and a molecular weight of 499.67 g/mol. Its IUPAC name is [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
PubChem CID44570489
Molecular FormulaC32H38FN3O
Molecular Weight499.67 g/mol
Exact Mass499.30
IUPAC Name[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+
InChIKeyYGTZEUKLDBWBIS-PSWAGMNNSA-N
XLogP5.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (CID 44570489) is [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Cc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1.
What is the InChIKey of [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is YGTZEUKLDBWBIS-PSWAGMNNSA-N. The full InChI is InChI=1S/C32H38FN3O/c1-23-20-35(21-24(2)34-23)22-27-7-11-28(12-8-27)30-5-3-4-6-31(30)32(37)36-17-15-26(16-18-36)19-25-9-13-29(33)14-10-25/h3-14,23-24,26,34H,15-22H2,1-2H3/t23-,24+.
What are the key properties of [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 499.67 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 44570489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).