(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

C27H37N3O3 — CID 69370425

IUPAC(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(CCC1CCNCC1)c1ncccn1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H37N3O3/c31-26(27(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24)33-20-22(25-29-16-7-17-30-25)13-12-21-14-18-28-19-15-21/h1,3-4,7-9,16-17,21-22,24,28,32H,2,5-6,10-15,18-20H2
InChIKeyNHQANONLIPYHAQ-UHFFFAOYSA-N
MW451.61 g/mol
LogP4.35
Rot. Bonds9

About (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate

(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69370425) has the molecular formula C27H37N3O3 and a molecular weight of 451.61 g/mol. Its IUPAC name is (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69370425
Molecular FormulaC27H37N3O3
Molecular Weight451.61 g/mol
Exact Mass451.28
IUPAC Name(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC(CCC1CCNCC1)c1ncccn1)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C27H37N3O3/c31-26(27(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24)33-20-22(25-29-16-7-17-30-25)13-12-21-14-18-28-19-15-21/h1,3-4,7-9,16-17,21-22,24,28,32H,2,5-6,10-15,18-20H2
InChIKeyNHQANONLIPYHAQ-UHFFFAOYSA-N
XLogP4.35
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(3R)-piperidin-3-yl]-2-pyrazin-2-ylpropyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69371647
(4-piperidin-4-yl-2-pyrimidin-4-ylbutyl) 2-hydroxy-2,2-diphenylacetate
CID 69370198
(4-piperidin-4-yl-2-pyridin-3-ylbutyl) 2-hydroxy-2,2-diphenylacetate
CID 69370141
[3-[(3R)-piperidin-3-yl]-2-pyrimidin-5-ylpropyl] 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 69369422
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
(3-piperidin-4-yl-2-pyrazin-2-ylpropyl) 2-hydroxy-2,2-diphenylacetate
CID 69370169
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
[1-(1,2-oxazol-3-ylamino)-1-oxo-3-piperidin-4-ylpropan-2-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 173163830
[(3R)-3-pyridin-3-yl-4-pyrrolidin-1-ylbutyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 69369324
3-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxypropyl-diethyl-methylazanium
CID 3096350
[(2R)-1-methyl-1-(2-pyrimidin-2-ylethyl)pyrrolidin-1-ium-2-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66901969

Frequently Asked Questions

What is the IUPAC name of (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69370425) is (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate is O=C(OCC(CCC1CCNCC1)c1ncccn1)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is NHQANONLIPYHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N3O3/c31-26(27(32,23-8-3-1-4-9-23)24-10-5-2-6-11-24)33-20-22(25-29-16-7-17-30-25)13-12-21-14-18-28-19-15-21/h1,3-4,7-9,16-17,21-22,24,28,32H,2,5-6,10-15,18-20H2.
What are the key properties of (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate?
(4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 451.61 g/mol, XLogP of 4.35, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-piperidin-4-yl-2-pyrimidin-2-ylbutyl) 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69370425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).