4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile

C32H32FN3O4 — CID 58073474

IUPAC4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCC(CC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H32FN3O4/c33-25-6-12-28(13-7-25)40-29-15-17-36(18-16-29)32(38)24-5-14-30(35-21-24)31(37)19-22-1-8-26(9-2-22)39-27-10-3-23(20-34)4-11-27/h3-7,10-14,21-22,26,29H,1-2,8-9,15-19H2
InChIKeyLLYXHHNBMKWBKO-UHFFFAOYSA-N
MW541.62 g/mol
LogP5.99
Rot. Bonds8

About 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile

4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile (PubChem CID 58073474) has the molecular formula C32H32FN3O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
PubChem CID58073474
Molecular FormulaC32H32FN3O4
Molecular Weight541.62 g/mol
Exact Mass541.24
IUPAC Name4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile
SMILESN#Cc1ccc(OC2CCC(CC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIInChI=1S/C32H32FN3O4/c33-25-6-12-28(13-7-25)40-29-15-17-36(18-16-29)32(38)24-5-14-30(35-21-24)31(37)19-22-1-8-26(9-2-22)39-27-10-3-23(20-34)4-11-27/h3-7,10-14,21-22,26,29H,1-2,8-9,15-19H2
InChIKeyLLYXHHNBMKWBKO-UHFFFAOYSA-N
XLogP5.99
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.62
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The IUPAC name of 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile (CID 58073474) is 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile.
What is the SMILES notation for 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The canonical SMILES for 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile is N#Cc1ccc(OC2CCC(CC(=O)c3ccc(C(=O)N4CCC(Oc5ccc(F)cc5)CC4)cn3)CC2)cc1.
What is the InChIKey of 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
The InChIKey is LLYXHHNBMKWBKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN3O4/c33-25-6-12-28(13-7-25)40-29-15-17-36(18-16-29)32(38)24-5-14-30(35-21-24)31(37)19-22-1-8-26(9-2-22)39-27-10-3-23(20-34)4-11-27/h3-7,10-14,21-22,26,29H,1-2,8-9,15-19H2.
What are the key properties of 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile?
4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile has a molecular weight of 541.62 g/mol, XLogP of 5.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-[4-(4-fluorophenoxy)piperidine-1-carbonyl]-2-pyridinyl]-2-oxoethyl]cyclohexyl]oxybenzonitrile is sourced from PubChem (CID 58073474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).