N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide

C21H26ClF3N4O2 — CID 68555174

IUPACN-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
SMILESCOc1cc(N2CCC(C(Cn3nc(C(F)(F)F)cc3C)NC(C)=O)CC2)ccc1Cl
InChIInChI=1S/C21H26ClF3N4O2/c1-13-10-20(21(23,24)25)27-29(13)12-18(26-14(2)30)15-6-8-28(9-7-15)16-4-5-17(22)19(11-16)31-3/h4-5,10-11,15,18H,6-9,12H2,1-3H3,(H,26,30)
InChIKeyMJDZPVQYQWXIMX-UHFFFAOYSA-N
MW458.91 g/mol
LogP4.29
Rot. Bonds6

About N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide

N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide (PubChem CID 68555174) has the molecular formula C21H26ClF3N4O2 and a molecular weight of 458.91 g/mol. Its IUPAC name is N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide.

Molecular Properties

Compound NameN-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
PubChem CID68555174
Molecular FormulaC21H26ClF3N4O2
Molecular Weight458.91 g/mol
Exact Mass458.17
IUPAC NameN-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide
SMILESCOc1cc(N2CCC(C(Cn3nc(C(F)(F)F)cc3C)NC(C)=O)CC2)ccc1Cl
InChIInChI=1S/C21H26ClF3N4O2/c1-13-10-20(21(23,24)25)27-29(13)12-18(26-14(2)30)15-6-8-28(9-7-15)16-4-5-17(22)19(11-16)31-3/h4-5,10-11,15,18H,6-9,12H2,1-3H3,(H,26,30)
InChIKeyMJDZPVQYQWXIMX-UHFFFAOYSA-N
XLogP4.29
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.91
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-Chloro-3-methoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070989
2-[5-(Aminomethyl)-4-chloro-3-(trifluoromethyl)pyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11236656
2-[4-Chloro-3-(2-hydroxypropan-2-yl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 11351191
1-[4-(4-Chloro-3-ethoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070983
1-[4-(4-Chloro-3-isopropoxy-phenyl)-piperazin-1-yl]-2-(4-chloro-5-methyl-3-trifluoromethyl-pyrazol-1-yl)-ethanone
CID 21070984
2-(3-Amino-4-chloro-5-methyl-pyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)-piperazin-1-yl]-ethanone
CID 21071046
2-(3-Bromo-4-chloro-5-methylpyrazol-1-yl)-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840282
4-Chloro-1-[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methylpyrazole-3-carbonitrile
CID 57840295
1-[2-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 57840302
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-(4-chloro-5-methylpyrazol-1-yl)ethanone
CID 57840312
2-[4-Chloro-3-(hydroxymethyl)-5-methylpyrazol-1-yl]-1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]ethanone
CID 57840315
1-[4-(4-Chloro-3-methoxyphenyl)piperazin-1-yl]-2-[4-chloro-3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 57840356

Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
The IUPAC name of N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide (CID 68555174) is N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide.
What is the SMILES notation for N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
The canonical SMILES for N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide is COc1cc(N2CCC(C(Cn3nc(C(F)(F)F)cc3C)NC(C)=O)CC2)ccc1Cl.
What is the InChIKey of N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
The InChIKey is MJDZPVQYQWXIMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N4O2/c1-13-10-20(21(23,24)25)27-29(13)12-18(26-14(2)30)15-6-8-28(9-7-15)16-4-5-17(22)19(11-16)31-3/h4-5,10-11,15,18H,6-9,12H2,1-3H3,(H,26,30).
What are the key properties of N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide?
N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide has a molecular weight of 458.91 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(4-chloro-3-methoxyphenyl)piperidin-4-yl]-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethyl]acetamide is sourced from PubChem (CID 68555174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).