1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride

C40H45Cl3F6N6O5 — CID 158412916

IUPAC1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.CC(=O)C1(c2ccccc2)CCNCC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Cl
InChIInChI=1S/C20H21ClF3N3O2.C13H17NO.C7H6ClF3N2O2.ClH/c1-13-17(21)18(20(22,23)24)25-27(13)12-16(29)26-10-8-19(9-11-26,14(2)28)15-6-4-3-5-7-15;1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15;/h3-7H,8-12H2,1-2H3;2-6,14H,7-10H2,1H3;2H2,1H3,(H,14,15);1H
InChIKeyCUWNIYINDMLNJS-UHFFFAOYSA-N
MW910.18 g/mol
LogP8.28
Rot. Bonds8

About 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride

1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride (PubChem CID 158412916) has the molecular formula C40H45Cl3F6N6O5 and a molecular weight of 910.18 g/mol. Its IUPAC name is 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride
PubChem CID158412916
Molecular FormulaC40H45Cl3F6N6O5
Molecular Weight910.18 g/mol
Exact Mass908.24
IUPAC Name1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride
SMILESCC(=O)C1(c2ccccc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.CC(=O)C1(c2ccccc2)CCNCC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Cl
InChIInChI=1S/C20H21ClF3N3O2.C13H17NO.C7H6ClF3N2O2.ClH/c1-13-17(21)18(20(22,23)24)25-27(13)12-16(29)26-10-8-19(9-11-26,14(2)28)15-6-4-3-5-7-15;1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15;/h3-7H,8-12H2,1-2H3;2-6,14H,7-10H2,1H3;2H2,1H3,(H,14,15);1H
InChIKeyCUWNIYINDMLNJS-UHFFFAOYSA-N
XLogP8.28
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500910.18
LogP ≤ 58.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride?
The IUPAC name of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride (CID 158412916) is 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride.
What is the SMILES notation for 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride?
The canonical SMILES for 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride is CC(=O)C1(c2ccccc2)CCN(C(=O)Cn2nc(C(F)(F)F)c(Cl)c2C)CC1.CC(=O)C1(c2ccccc2)CCNCC1.Cc1c(Cl)c(C(F)(F)F)nn1CC(=O)O.Cl.
What is the InChIKey of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride?
The InChIKey is CUWNIYINDMLNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF3N3O2.C13H17NO.C7H6ClF3N2O2.ClH/c1-13-17(21)18(20(22,23)24)25-27(13)12-16(29)26-10-8-19(9-11-26,14(2)28)15-6-4-3-5-7-15;1-11(15)13(7-9-14-10-8-13)12-5-3-2-4-6-12;1-3-5(8)6(7(9,10)11)12-13(3)2-4(14)15;/h3-7H,8-12H2,1-2H3;2-6,14H,7-10H2,1H3;2H2,1H3,(H,14,15);1H.
What are the key properties of 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride?
1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride has a molecular weight of 910.18 g/mol, XLogP of 8.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-4-phenylpiperidin-1-yl)-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone;2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetic acid;1-(4-phenylpiperidin-4-yl)ethanone;hydrochloride is sourced from PubChem (CID 158412916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).