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

C31H36FN3O2 — CID 44570490

IUPAC[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H36FN3O2/c1-22-19-34(20-23(2)33-22)21-24-7-9-25(10-8-24)29-5-3-4-6-30(29)31(36)35-17-15-28(16-18-35)37-27-13-11-26(32)12-14-27/h3-14,22-23,28,33H,15-21H2,1-2H3/t22-,23+
InChIKeyVRZJRRFRFQRESG-ZRZAMGCNSA-N
MW501.65 g/mol
LogP5.36
Rot. Bonds6

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

[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone (PubChem CID 44570490) has the molecular formula C31H36FN3O2 and a molecular weight of 501.65 g/mol. Its IUPAC name is [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
PubChem CID44570490
Molecular FormulaC31H36FN3O2
Molecular Weight501.65 g/mol
Exact Mass501.28
IUPAC Name[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone
SMILESC[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Oc4ccc(F)cc4)CC3)cc2)C[C@H](C)N1
InChIInChI=1S/C31H36FN3O2/c1-22-19-34(20-23(2)33-22)21-24-7-9-25(10-8-24)29-5-3-4-6-30(29)31(36)35-17-15-28(16-18-35)37-27-13-11-26(32)12-14-27/h3-14,22-23,28,33H,15-21H2,1-2H3/t22-,23+
InChIKeyVRZJRRFRFQRESG-ZRZAMGCNSA-N
XLogP5.36
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-fluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone (CID 44570490) is [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone is C[C@@H]1CN(Cc2ccc(-c3ccccc3C(=O)N3CCC(Oc4ccc(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-fluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is VRZJRRFRFQRESG-ZRZAMGCNSA-N. The full InChI is InChI=1S/C31H36FN3O2/c1-22-19-34(20-23(2)33-22)21-24-7-9-25(10-8-24)29-5-3-4-6-30(29)31(36)35-17-15-28(16-18-35)37-27-13-11-26(32)12-14-27/h3-14,22-23,28,33H,15-21H2,1-2H3/t22-,23+.
What are the key properties of [2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone?
[2-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenyl]-[4-(4-fluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 501.65 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 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-fluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 44570490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).