1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one

C27H32F6N2O2 — CID 10626048

IUPAC1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H32F6N2O2/c1-34(2)12-6-9-24(36)35-13-10-25(11-14-35,21-7-4-3-5-8-21)19-37-18-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h3-5,7-8,15-17H,6,9-14,18-19H2,1-2H3
InChIKeyXJKLZGZNEXZJFI-UHFFFAOYSA-N
MW530.55 g/mol
LogP6.14
Rot. Bonds9

About 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one

1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one (PubChem CID 10626048) has the molecular formula C27H32F6N2O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one.

Molecular Properties

Compound Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one
PubChem CID10626048
Molecular FormulaC27H32F6N2O2
Molecular Weight530.55 g/mol
Exact Mass530.24
IUPAC Name1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one
SMILESCN(C)CCCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1
InChIInChI=1S/C27H32F6N2O2/c1-34(2)12-6-9-24(36)35-13-10-25(11-14-35,21-7-4-3-5-8-21)19-37-18-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h3-5,7-8,15-17H,6,9-14,18-19H2,1-2H3
InChIKeyXJKLZGZNEXZJFI-UHFFFAOYSA-N
XLogP6.14
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

cis-1-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-pyrrolidin-2-one
CID 10128086
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-methyl-4-phenyl-piperidine
CID 10502796
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-3-dimethylamino-propan-1-one
CID 11800025
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-pyrrolidin-1-yl-ethanone
CID 10101238
1-[4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-4-phenyl-piperidin-1-yl]-2-dimethylamino-ethanone
CID 10720240
1-(4-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-(4-fluorophenyl)pyrrolidine-1-carbonyl)piperidin-1-yl)ethanone
CID 44444643
trans-3-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-1-amino-3-phenylcyclobutyl)(piperidin-1-yl)methanone
CID 10218122
4-[[[3,5-Bis(trifluoromethyl)benzyl]oxy]methyl]-4-phenylpiperidine-1-carboxylic acid tert-butyl ester
CID 10369316
4-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-1-phenethyl-4-phenyl-piperidine
CID 10602065
1-Acetyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10623791
1-Isopropyl-4-phenyl-4-[[[3,5-bis(trifluoromethyl)benzyl]oxy]methyl]piperidine
CID 10837611
(2-Fluorophenyl)methyl 1-acetyl-4-phenylpiperidine-4-carboxylate
CID 4963714

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one?
The IUPAC name of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one (CID 10626048) is 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one.
What is the SMILES notation for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one?
The canonical SMILES for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one is CN(C)CCCC(=O)N1CCC(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)CC1.
What is the InChIKey of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one?
The InChIKey is XJKLZGZNEXZJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F6N2O2/c1-34(2)12-6-9-24(36)35-13-10-25(11-14-35,21-7-4-3-5-8-21)19-37-18-20-15-22(26(28,29)30)17-23(16-20)27(31,32)33/h3-5,7-8,15-17H,6,9-14,18-19H2,1-2H3.
What are the key properties of 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one?
1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one has a molecular weight of 530.55 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-4-phenylpiperidin-1-yl]-4-(dimethylamino)butan-1-one is sourced from PubChem (CID 10626048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).