[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride

C32H32ClNO4 — CID 171348492

IUPAC[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride
SMILESCCN1CC[C@@](O)(c2ccc(Oc3ccccc3)cc2)[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1.Cl
InChIInChI=1S/C32H31NO4.ClH/c1-2-33-22-21-32(35,25-15-19-29(20-16-25)37-27-11-7-4-8-12-27)30(23-33)31(34)24-13-17-28(18-14-24)36-26-9-5-3-6-10-26;/h3-20,30,35H,2,21-23H2,1H3;1H/t30-,32+;/m0./s1
InChIKeySSAYTWTXIXYMTA-NHTOBFRPSA-N
MW530.06 g/mol
LogP7.11
Rot. Bonds8

About [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride

[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride (PubChem CID 171348492) has the molecular formula C32H32ClNO4 and a molecular weight of 530.06 g/mol. Its IUPAC name is [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride
PubChem CID171348492
Molecular FormulaC32H32ClNO4
Molecular Weight530.06 g/mol
Exact Mass529.20
IUPAC Name[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride
SMILESCCN1CC[C@@](O)(c2ccc(Oc3ccccc3)cc2)[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1.Cl
InChIInChI=1S/C32H31NO4.ClH/c1-2-33-22-21-32(35,25-15-19-29(20-16-25)37-27-11-7-4-8-12-27)30(23-33)31(34)24-13-17-28(18-14-24)36-26-9-5-3-6-10-26;/h3-20,30,35H,2,21-23H2,1H3;1H/t30-,32+;/m0./s1
InChIKeySSAYTWTXIXYMTA-NHTOBFRPSA-N
XLogP7.11
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.06
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride with MolForge

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Related Compounds

[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 11191105
[(3S,4S)-1-ethyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 6542937
[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-4-hydroxypiperidin-3-yl]-(4-fluorophenyl)methanone
CID 22860804
[1-(1-ethylpiperidin-4-yl)piperidin-3-yl]-(4-phenoxyphenyl)methanone
CID 45195996
(4-chlorophenyl)-[(3S,4S)-4-(4-chlorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 6548754
(4-fluorophenyl)-[(3R,4R)-4-(4-fluorophenyl)-4-hydroxy-1-methylpiperidin-3-yl]methanone
CID 7298621
[(3S,4R)-4-hydroxy-1-[2-(1H-indol-3-yl)ethyl]-4-phenylpiperidin-3-yl]-phenylmethanone
CID 67913282
[(4S)-4-hydroxy-1-(4-methylphenyl)sulfonyl-4-phenylpiperidin-3-yl]-phenylmethanone
CID 135019799
4-phenoxybenzoic acid;hydrochloride
CID 70385625
[1-ethyl-4-hydroxy-4-(4-methoxyphenyl)-1-methylpiperidin-1-ium-3-yl]-(4-methoxyphenyl)methanone iodide
CID 10529729
3-[3-(4-phenoxybenzoyl)piperidin-1-yl]propanamide
CID 56863001
[(3R,4R)-1-[(3S)-1,1-dioxothiolan-3-yl]-4-hydroxy-4-phenylpiperidin-3-yl]-phenylmethanone
CID 124718614

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride?
The IUPAC name of [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride (CID 171348492) is [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride is CCN1CC[C@@](O)(c2ccc(Oc3ccccc3)cc2)[C@H](C(=O)c2ccc(Oc3ccccc3)cc2)C1.Cl.
What is the InChIKey of [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride?
The InChIKey is SSAYTWTXIXYMTA-NHTOBFRPSA-N. The full InChI is InChI=1S/C32H31NO4.ClH/c1-2-33-22-21-32(35,25-15-19-29(20-16-25)37-27-11-7-4-8-12-27)30(23-33)31(34)24-13-17-28(18-14-24)36-26-9-5-3-6-10-26;/h3-20,30,35H,2,21-23H2,1H3;1H/t30-,32+;/m0./s1.
What are the key properties of [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride?
[(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride has a molecular weight of 530.06 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-1-ethyl-4-hydroxy-4-(4-phenoxyphenyl)piperidin-3-yl]-(4-phenoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 171348492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).