[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C39H41F3N2O4 — CID 24968768

IUPAC[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3)C2)cc1
InChIInChI=1S/C39H41F3N2O4/c1-47-34-14-10-30(11-15-34)37(31-12-16-35(48-2)17-13-31)18-5-21-43(27-37)26-28-6-3-7-29(24-28)36(45)44-22-19-38(46,20-23-44)32-8-4-9-33(25-32)39(40,41)42/h3-4,6-17,24-25,46H,5,18-23,26-27H2,1-2H3
InChIKeyUBNVEYRWJTXIDB-UHFFFAOYSA-N
MW658.76 g/mol
LogP7.43
Rot. Bonds8

About [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 24968768) has the molecular formula C39H41F3N2O4 and a molecular weight of 658.76 g/mol. Its IUPAC name is [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID24968768
Molecular FormulaC39H41F3N2O4
Molecular Weight658.76 g/mol
Exact Mass658.30
IUPAC Name[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESCOc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3)C2)cc1
InChIInChI=1S/C39H41F3N2O4/c1-47-34-14-10-30(11-15-34)37(31-12-16-35(48-2)17-13-31)18-5-21-43(27-37)26-28-6-3-7-29(24-28)36(45)44-22-19-38(46,20-23-44)32-8-4-9-33(25-32)39(40,41)42/h3-4,6-17,24-25,46H,5,18-23,26-27H2,1-2H3
InChIKeyUBNVEYRWJTXIDB-UHFFFAOYSA-N
XLogP7.43
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.76
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 24965922
lithium;3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]benzoic acid;hydride
CID 173126199
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-(2,3-dihydroindol-1-yl)methanone
CID 24964516
1-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-2-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 68523754
(3,5-dimethoxyphenyl)-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 4776915
(3-methoxyphenyl)-[(5S)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482722
(3-methoxyphenyl)-[(5R)-9-[(3-methoxyphenyl)methyl]-2,9-diazaspiro[4.5]decan-2-yl]methanone
CID 97482724
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 56910663
[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 56904857
(4-hydroxy-4-methylazepan-1-yl)-[3-(trifluoromethyl)phenyl]methanone
CID 107406050
[3-[(4-ethylphenoxy)methyl]phenyl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329553
3-[[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]methyl]benzamide
CID 86993504

Frequently Asked Questions

What is the IUPAC name of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 24968768) is [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is COc1ccc(C2(c3ccc(OC)cc3)CCCN(Cc3cccc(C(=O)N4CCC(O)(c5cccc(C(F)(F)F)c5)CC4)c3)C2)cc1.
What is the InChIKey of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is UBNVEYRWJTXIDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41F3N2O4/c1-47-34-14-10-30(11-15-34)37(31-12-16-35(48-2)17-13-31)18-5-21-43(27-37)26-28-6-3-7-29(24-28)36(45)44-22-19-38(46,20-23-44)32-8-4-9-33(25-32)39(40,41)42/h3-4,6-17,24-25,46H,5,18-23,26-27H2,1-2H3.
What are the key properties of [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
[3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 658.76 g/mol, XLogP of 7.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3,3-bis(4-methoxyphenyl)piperidin-1-yl]methyl]phenyl]-[4-hydroxy-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 24968768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).