4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile

C29H30FN5O2 — CID 58073251

IUPAC4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C29H30FN5O2/c30-25-6-1-23(2-7-25)21-33-15-17-35(18-16-33)29(36)24-5-10-28(32-20-24)34-13-11-27(12-14-34)37-26-8-3-22(19-31)4-9-26/h1-10,20,27H,11-18,21H2
InChIKeyBWGZBBSRFIGRTF-UHFFFAOYSA-N
MW499.59 g/mol
LogP4.10
Rot. Bonds6

About 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile

4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile (PubChem CID 58073251) has the molecular formula C29H30FN5O2 and a molecular weight of 499.59 g/mol. Its IUPAC name is 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile
PubChem CID58073251
Molecular FormulaC29H30FN5O2
Molecular Weight499.59 g/mol
Exact Mass499.24
IUPAC Name4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCN(c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C29H30FN5O2/c30-25-6-1-23(2-7-25)21-33-15-17-35(18-16-33)29(36)24-5-10-28(32-20-24)34-13-11-27(12-14-34)37-26-8-3-22(19-31)4-9-26/h1-10,20,27H,11-18,21H2
InChIKeyBWGZBBSRFIGRTF-UHFFFAOYSA-N
XLogP4.10
TPSA72.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.59
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile (CID 58073251) is 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile is N#Cc1ccc(OC2CCN(c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
The InChIKey is BWGZBBSRFIGRTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FN5O2/c30-25-6-1-23(2-7-25)21-33-15-17-35(18-16-33)29(36)24-5-10-28(32-20-24)34-13-11-27(12-14-34)37-26-8-3-22(19-31)4-9-26/h1-10,20,27H,11-18,21H2.
What are the key properties of 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile?
4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile has a molecular weight of 499.59 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[5-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-2-pyridinyl]piperidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 58073251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).