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

C30H35FN4O2 — CID 69150419

IUPAC[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
SMILESCC1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Oc4cccc(F)c4)CC3)cc2)CC(C)N1
InChIInChI=1S/C30H35FN4O2/c1-21-18-34(19-22(2)33-21)20-23-8-10-24(11-9-23)28-7-4-14-32-29(28)30(36)35-15-12-26(13-16-35)37-27-6-3-5-25(31)17-27/h3-11,14,17,21-22,26,33H,12-13,15-16,18-20H2,1-2H3
InChIKeyNGRJRCOGZGBRKT-UHFFFAOYSA-N
MW502.63 g/mol
LogP4.75
Rot. Bonds6

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

[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone (PubChem CID 69150419) has the molecular formula C30H35FN4O2 and a molecular weight of 502.63 g/mol. Its IUPAC name is [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
PubChem CID69150419
Molecular FormulaC30H35FN4O2
Molecular Weight502.63 g/mol
Exact Mass502.27
IUPAC Name[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone
SMILESCC1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Oc4cccc(F)c4)CC3)cc2)CC(C)N1
InChIInChI=1S/C30H35FN4O2/c1-21-18-34(19-22(2)33-21)20-23-8-10-24(11-9-23)28-7-4-14-32-29(28)30(36)35-15-12-26(13-16-35)37-27-6-3-5-25(31)17-27/h3-11,14,17,21-22,26,33H,12-13,15-16,18-20H2,1-2H3
InChIKeyNGRJRCOGZGBRKT-UHFFFAOYSA-N
XLogP4.75
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.63
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The IUPAC name of [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone (CID 69150419) is [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The canonical SMILES for [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone is CC1CN(Cc2ccc(-c3cccnc3C(=O)N3CCC(Oc4cccc(F)c4)CC3)cc2)CC(C)N1.
What is the InChIKey of [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
The InChIKey is NGRJRCOGZGBRKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35FN4O2/c1-21-18-34(19-22(2)33-21)20-23-8-10-24(11-9-23)28-7-4-14-32-29(28)30(36)35-15-12-26(13-16-35)37-27-6-3-5-25(31)17-27/h3-11,14,17,21-22,26,33H,12-13,15-16,18-20H2,1-2H3.
What are the key properties of [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone?
[3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone has a molecular weight of 502.63 g/mol, XLogP of 4.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]-2-pyridinyl]-[4-(3-fluorophenoxy)piperidin-1-yl]methanone is sourced from PubChem (CID 69150419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).