1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone

C30H33F2N5O2 — CID 76687298

IUPAC1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(Cc2ccncc2)CC1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H33F2N5O2/c31-26-4-1-22(2-5-26)19-35-13-15-37(16-14-35)30(39)25-3-6-28(34-18-25)29(38)17-24-9-12-36(21-27(24)32)20-23-7-10-33-11-8-23/h1-8,10-11,18,24,27H,9,12-17,19-21H2
InChIKeySNQQNGPFFDKSEB-UHFFFAOYSA-N
MW533.62 g/mol
LogP4.01
Rot. Bonds8

About 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone

1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone (PubChem CID 76687298) has the molecular formula C30H33F2N5O2 and a molecular weight of 533.62 g/mol. Its IUPAC name is 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone
PubChem CID76687298
Molecular FormulaC30H33F2N5O2
Molecular Weight533.62 g/mol
Exact Mass533.26
IUPAC Name1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone
SMILESO=C(CC1CCN(Cc2ccncc2)CC1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C30H33F2N5O2/c31-26-4-1-22(2-5-26)19-35-13-15-37(16-14-35)30(39)25-3-6-28(34-18-25)29(38)17-24-9-12-36(21-27(24)32)20-23-7-10-33-11-8-23/h1-8,10-11,18,24,27H,9,12-17,19-21H2
InChIKeySNQQNGPFFDKSEB-UHFFFAOYSA-N
XLogP4.01
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.62
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone?
The IUPAC name of 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone (CID 76687298) is 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone?
The canonical SMILES for 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone is O=C(CC1CCN(Cc2ccncc2)CC1F)c1ccc(C(=O)N2CCN(Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone?
The InChIKey is SNQQNGPFFDKSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F2N5O2/c31-26-4-1-22(2-5-26)19-35-13-15-37(16-14-35)30(39)25-3-6-28(34-18-25)29(38)17-24-9-12-36(21-27(24)32)20-23-7-10-33-11-8-23/h1-8,10-11,18,24,27H,9,12-17,19-21H2.
What are the key properties of 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone?
1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone has a molecular weight of 533.62 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]-2-[3-fluoro-1-(pyridin-4-ylmethyl)piperidin-4-yl]ethanone is sourced from PubChem (CID 76687298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).