N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid

C28H36F4N2O4 — CID 142534517

IUPACN-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1CN(C(=O)Cc1ccc(OCC(C)C)cc1)C1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35FN2O2.C2HF3O2/c1-19(2)18-31-25-9-5-21(6-10-25)16-26(30)29(24-11-13-28(4)14-12-24)17-22-7-8-23(27)15-20(22)3;3-2(4,5)1(6)7/h5-10,15,19,24H,11-14,16-18H2,1-4H3;(H,6,7)
InChIKeyQLHAWQRBMCDJOG-UHFFFAOYSA-N
MW540.60 g/mol
LogP5.47
Rot. Bonds8

About N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid

N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 142534517) has the molecular formula C28H36F4N2O4 and a molecular weight of 540.60 g/mol. Its IUPAC name is N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID142534517
Molecular FormulaC28H36F4N2O4
Molecular Weight540.60 g/mol
Exact Mass540.26
IUPAC NameN-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(F)ccc1CN(C(=O)Cc1ccc(OCC(C)C)cc1)C1CCN(C)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H35FN2O2.C2HF3O2/c1-19(2)18-31-25-9-5-21(6-10-25)16-26(30)29(24-11-13-28(4)14-12-24)17-22-7-8-23(27)15-20(22)3;3-2(4,5)1(6)7/h5-10,15,19,24H,11-14,16-18H2,1-4H3;(H,6,7)
InChIKeyQLHAWQRBMCDJOG-UHFFFAOYSA-N
XLogP5.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.60
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4-fluoro-2-hydroxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea;2,2,2-trifluoroacetic acid
CID 162306396
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(1-methylpiperidin-4-yl)-3-[[4-(2-methylpropoxy)phenyl]methyl]urea
CID 142534769
N-[(4-fluorophenyl)methyl]-N-(1-methylpiperidin-4-yl)-3-[4-(2-methylpropoxy)phenyl]propanamide
CID 58478685
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]-N-piperidin-4-ylacetamide
CID 10097003
N-[1-[2-(1,3-dioxolan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;hydrochloride
CID 10369884
N-[1-[2-(1,3-dioxan-4-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10100897
N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]-N-[1-[2-(2-oxoimidazolidin-1-yl)ethyl]piperidin-4-yl]acetamide
CID 10482591
N-[1-[2-(1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10416174
N-[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10394247
N-[1-[2-(5,5-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10394246
N-[1-[3-(2,6-dimethylmorpholin-4-yl)propyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide;oxalic acid
CID 10101479
N-[1-[2-(4,6-dimethyl-1,3-dioxan-2-yl)ethyl]piperidin-4-yl]-N-[(4-fluorophenyl)methyl]-2-[4-(2-methylpropoxy)phenyl]acetamide
CID 10100539

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid (CID 142534517) is N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid is Cc1cc(F)ccc1CN(C(=O)Cc1ccc(OCC(C)C)cc1)C1CCN(C)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is QLHAWQRBMCDJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN2O2.C2HF3O2/c1-19(2)18-31-25-9-5-21(6-10-25)16-26(30)29(24-11-13-28(4)14-12-24)17-22-7-8-23(27)15-20(22)3;3-2(4,5)1(6)7/h5-10,15,19,24H,11-14,16-18H2,1-4H3;(H,6,7).
What are the key properties of N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid?
N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 540.60 g/mol, XLogP of 5.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluoro-2-methylphenyl)methyl]-N-(1-methylpiperidin-4-yl)-2-[4-(2-methylpropoxy)phenyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 142534517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).