[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone

C29H33FN4O — CID 91137935

IUPAC[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1ccc(CN2CCNCC2)cc1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN4O/c30-26-9-5-22(6-10-26)20-23-11-16-34(17-12-23)29(35)28-27(2-1-13-32-28)25-7-3-24(4-8-25)21-33-18-14-31-15-19-33/h1-10,13,23,31H,11-12,14-21H2
InChIKeySCCUVUXKQYRQBJ-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.39
Rot. Bonds6

About [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone

[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone (PubChem CID 91137935) has the molecular formula C29H33FN4O and a molecular weight of 472.61 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone
PubChem CID91137935
Molecular FormulaC29H33FN4O
Molecular Weight472.61 g/mol
Exact Mass472.26
IUPAC Name[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone
SMILESO=C(c1ncccc1-c1ccc(CN2CCNCC2)cc1)N1CCC(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C29H33FN4O/c30-26-9-5-22(6-10-26)20-23-11-16-34(17-12-23)29(35)28-27(2-1-13-32-28)25-7-3-24(4-8-25)21-33-18-14-31-15-19-33/h1-10,13,23,31H,11-12,14-21H2
InChIKeySCCUVUXKQYRQBJ-UHFFFAOYSA-N
XLogP4.39
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone?
The IUPAC name of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone (CID 91137935) is [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone?
The canonical SMILES for [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone is O=C(c1ncccc1-c1ccc(CN2CCNCC2)cc1)N1CCC(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone?
The InChIKey is SCCUVUXKQYRQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN4O/c30-26-9-5-22(6-10-26)20-23-11-16-34(17-12-23)29(35)28-27(2-1-13-32-28)25-7-3-24(4-8-25)21-33-18-14-31-15-19-33/h1-10,13,23,31H,11-12,14-21H2.
What are the key properties of [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone?
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone has a molecular weight of 472.61 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methyl]piperidin-1-yl]-[3-[4-(piperazin-1-ylmethyl)phenyl]-2-pyridinyl]methanone is sourced from PubChem (CID 91137935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).