1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone

C21H23Cl2F3N4O2 — CID 143493873

IUPAC1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C21H23Cl2F3N4O2/c1-13-18(23)19(21(24,25)26)28-30(13)12-17(32)29-9-7-20(8-10-29,16(31)11-27-2)14-3-5-15(22)6-4-14/h3-6,27H,7-12H2,1-2H3
InChIKeyQMJPAGJEPOPTMY-UHFFFAOYSA-N
MW491.34 g/mol
LogP3.87
Rot. Bonds6

About 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone

1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone (PubChem CID 143493873) has the molecular formula C21H23Cl2F3N4O2 and a molecular weight of 491.34 g/mol. Its IUPAC name is 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone
PubChem CID143493873
Molecular FormulaC21H23Cl2F3N4O2
Molecular Weight491.34 g/mol
Exact Mass490.12
IUPAC Name1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone
SMILESCNCC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1
InChIInChI=1S/C21H23Cl2F3N4O2/c1-13-18(23)19(21(24,25)26)28-30(13)12-17(32)29-9-7-20(8-10-29,16(31)11-27-2)14-3-5-15(22)6-4-14/h3-6,27H,7-12H2,1-2H3
InChIKeyQMJPAGJEPOPTMY-UHFFFAOYSA-N
XLogP3.87
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.34
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone?
The IUPAC name of 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone (CID 143493873) is 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone.
What is the SMILES notation for 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone?
The canonical SMILES for 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone is CNCC(=O)C1(c2ccc(Cl)cc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.
What is the InChIKey of 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone?
The InChIKey is QMJPAGJEPOPTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2F3N4O2/c1-13-18(23)19(21(24,25)26)28-30(13)12-17(32)29-9-7-20(8-10-29,16(31)11-27-2)14-3-5-15(22)6-4-14/h3-6,27H,7-12H2,1-2H3.
What are the key properties of 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone?
1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone has a molecular weight of 491.34 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]-4-(4-chlorophenyl)piperidin-4-yl]-2-(methylamino)ethanone is sourced from PubChem (CID 143493873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).