methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride

C26H30ClF6NO3 — CID 19960232

IUPACmethyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.Cl
InChIInChI=1S/C26H29F6NO3.ClH/c1-35-23(34)8-5-11-33-12-9-24(10-13-33,20-6-3-2-4-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32;/h2-4,6-7,14-16H,5,8-13,17-18H2,1H3;1H
InChIKeyXUGMVQVYKJOBHQ-UHFFFAOYSA-N
MW553.97 g/mol
LogP6.65
Rot. Bonds9

About methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride

methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride (PubChem CID 19960232) has the molecular formula C26H30ClF6NO3 and a molecular weight of 553.97 g/mol. Its IUPAC name is methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
PubChem CID19960232
Molecular FormulaC26H30ClF6NO3
Molecular Weight553.97 g/mol
Exact Mass553.18
IUPAC Namemethyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride
SMILESCOC(=O)CCCN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.Cl
InChIInChI=1S/C26H29F6NO3.ClH/c1-35-23(34)8-5-11-33-12-9-24(10-13-33,20-6-3-2-4-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32;/h2-4,6-7,14-16H,5,8-13,17-18H2,1H3;1H
InChIKeyXUGMVQVYKJOBHQ-UHFFFAOYSA-N
XLogP6.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.97
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]amino]-3-oxopropanoate
CID 10414699
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-2-methylbutanoic acid
CID 87236679
2-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]acetic acid
CID 19960197
4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methylsulfonyl-4-phenylpiperidine
CID 10743826
1-[(1-phenylcyclohexyl)methoxymethyl]-3,5-bis(trifluoromethyl)benzene
CID 71583093
(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-3-phenylazepane
CID 71583096
methyl 4-(4-hydroxy-4-phenylpiperidin-1-yl)butanoate
CID 122138914
bis[1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-3-(3-ethylphenoxy)propan-2-yl] oxalate
CID 57307204
3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-N-(4-chlorophenyl)-3-phenylpiperidine-1-carboxamide
CID 42646198
4-[[3-(3-fluorophenyl)-5-(trifluoromethyl)phenyl]methoxymethyl]-1-methyl-4-phenylpiperidine
CID 58993583
(4R)-4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylazepane
CID 11654898
[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-(4-fluorophenyl)piperidin-1-yl]-methylborinic acid
CID 23570746

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride?
The IUPAC name of methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride (CID 19960232) is methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride.
What is the SMILES notation for methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride?
The canonical SMILES for methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride is COC(=O)CCCN1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.Cl.
What is the InChIKey of methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride?
The InChIKey is XUGMVQVYKJOBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F6NO3.ClH/c1-35-23(34)8-5-11-33-12-9-24(10-13-33,20-6-3-2-4-7-20)18-36-17-19-14-21(25(27,28)29)16-22(15-19)26(30,31)32;/h2-4,6-7,14-16H,5,8-13,17-18H2,1H3;1H.
What are the key properties of methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride?
methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride has a molecular weight of 553.97 g/mol, XLogP of 6.65, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]butanoate;hydrochloride is sourced from PubChem (CID 19960232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).