1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone

C32H36FN3O3 — CID 58073268

IUPAC1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone
SMILESCOc1ccc(C2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H36FN3O3/c1-39-29-13-8-26(9-14-29)25-6-2-23(3-7-25)20-31(37)27-10-15-30(34-21-27)32(38)36-18-16-35(17-19-36)22-24-4-11-28(33)12-5-24/h4-5,8-15,21,23,25H,2-3,6-7,16-20,22H2,1H3
InChIKeyVWCGBGOHUNGKNW-UHFFFAOYSA-N
MW529.66 g/mol
LogP5.73
Rot. Bonds8

About 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone

1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone (PubChem CID 58073268) has the molecular formula C32H36FN3O3 and a molecular weight of 529.66 g/mol. Its IUPAC name is 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone
PubChem CID58073268
Molecular FormulaC32H36FN3O3
Molecular Weight529.66 g/mol
Exact Mass529.27
IUPAC Name1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone
SMILESCOc1ccc(C2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1
InChIInChI=1S/C32H36FN3O3/c1-39-29-13-8-26(9-14-29)25-6-2-23(3-7-25)20-31(37)27-10-15-30(34-21-27)32(38)36-18-16-35(17-19-36)22-24-4-11-28(33)12-5-24/h4-5,8-15,21,23,25H,2-3,6-7,16-20,22H2,1H3
InChIKeyVWCGBGOHUNGKNW-UHFFFAOYSA-N
XLogP5.73
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.66
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone with MolForge

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Related Compounds

6-(3-methoxyphenyl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 59743926
N-(1-(4-cyanobenzyl)piperidin-4-yl)-5-(4-(4-methoxybenzyl) piperidine-1-carbonyl)picolinamide
CID 66710649
7-fluoro-3-[4-[4-(4-methoxybenzoyl)piperidin-1-yl]-4-oxobutyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 118498266
6-(2-fluoranylpyridin-4-yl)-~{N}-[(1~{R})-1-(3-methoxyphenyl)ethyl]pyridine-3-carboxamide
CID 168276974
5-N-[(3R)-3-[4-[4-methoxy-N-[(4-methyl-3-pyridinyl)methyl]anilino]piperidin-1-yl]butyl]-4,6-dimethyl-2-N-propan-2-ylpyridine-2,5-dicarboxamide
CID 57402801
(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-methoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
CID 9579327
(2,4-dimethyl-1-oxido-pyridin-1-ium-3-yl)-[4-[4-[(Z)-N-ethoxy-C-[4-(trifluoromethoxy)phenyl]carbonimidoyl]-1-piperidyl]-4-methyl-1-piperidyl]methanone
CID 9579331
5-(4-Fluorophenyl)-7,8-dihydro-N-(2-methoxybenzyl)-N,7-dimethyl-8-oxo-6-pyrido[3,4-b]pyridinecarboxamide
CID 9980171
5-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10223831
6-[4-(4-fluorophenoxy)phenyl]-N-(2-piperidin-1-ylethyl)pyridine-3-carboxamide
CID 10273574
(4-(3-(4-(4-methoxyphenyl)-2-methyl-1,2,3,4-tetrahydroisoquinolin-7-yloxy)propyl)piperazin-1-yl)(1-methyl-1H-pyrrol-2-yl)methanone
CID 11620342
[3-[4-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]-3-methoxyphenyl]-2-pyridinyl]-[4-(4-fluoroanilino)piperidin-1-yl]methanone
CID 16041121

Frequently Asked Questions

What is the IUPAC name of 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone?
The IUPAC name of 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone (CID 58073268) is 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone.
What is the SMILES notation for 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone?
The canonical SMILES for 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone is COc1ccc(C2CCC(CC(=O)c3ccc(C(=O)N4CCN(Cc5ccc(F)cc5)CC4)nc3)CC2)cc1.
What is the InChIKey of 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone?
The InChIKey is VWCGBGOHUNGKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36FN3O3/c1-39-29-13-8-26(9-14-29)25-6-2-23(3-7-25)20-31(37)27-10-15-30(34-21-27)32(38)36-18-16-35(17-19-36)22-24-4-11-28(33)12-5-24/h4-5,8-15,21,23,25H,2-3,6-7,16-20,22H2,1H3.
What are the key properties of 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone?
1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone has a molecular weight of 529.66 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[4-[(4-fluorophenyl)methyl]piperazine-1-carbonyl]-3-pyridinyl]-2-[4-(4-methoxyphenyl)cyclohexyl]ethanone is sourced from PubChem (CID 58073268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).