[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

C30H34FN5O2 — CID 58073536

IUPAC[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H34FN5O2/c31-26-11-9-25(10-12-26)23-34-17-21-36(22-18-34)30(38)28-8-4-7-27(32-28)29(37)35-19-15-33(16-20-35)14-13-24-5-2-1-3-6-24/h1-12H,13-23H2
InChIKeyKXOMWEWZJKBODO-UHFFFAOYSA-N
MW515.63 g/mol
LogP3.18
Rot. Bonds7

About [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone

[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (PubChem CID 58073536) has the molecular formula C30H34FN5O2 and a molecular weight of 515.63 g/mol. Its IUPAC name is [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
PubChem CID58073536
Molecular FormulaC30H34FN5O2
Molecular Weight515.63 g/mol
Exact Mass515.27
IUPAC Name[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone
SMILESO=C(c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1)N1CCN(CCc2ccccc2)CC1
InChIInChI=1S/C30H34FN5O2/c31-26-11-9-25(10-12-26)23-34-17-21-36(22-18-34)30(38)28-8-4-7-27(32-28)29(37)35-19-15-33(16-20-35)14-13-24-5-2-1-3-6-24/h1-12H,13-23H2
InChIKeyKXOMWEWZJKBODO-UHFFFAOYSA-N
XLogP3.18
TPSA59.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.63
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The IUPAC name of [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone (CID 58073536) is [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The canonical SMILES for [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is O=C(c1cccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)n1)N1CCN(CCc2ccccc2)CC1.
What is the InChIKey of [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
The InChIKey is KXOMWEWZJKBODO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34FN5O2/c31-26-11-9-25(10-12-26)23-34-17-21-36(22-18-34)30(38)28-8-4-7-27(32-28)29(37)35-19-15-33(16-20-35)14-13-24-5-2-1-3-6-24/h1-12H,13-23H2.
What are the key properties of [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone?
[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone has a molecular weight of 515.63 g/mol, XLogP of 3.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-[4-(2-phenylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 58073536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).