1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

C20H23Cl2F3N4O2 — CID 68652948

IUPAC1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2C[C@@H](C)N(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1Cl
InChIInChI=1S/C20H23Cl2F3N4O2/c1-11-9-28(12(2)8-27(11)14-5-6-15(21)16(7-14)31-4)17(30)10-29-13(3)18(22)19(26-29)20(23,24)25/h5-7,11-12H,8-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyBFVJMCQLOURAKQ-NWDGAFQWSA-N
MW479.33 g/mol
LogP4.65
Rot. Bonds4

About 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 68652948) has the molecular formula C20H23Cl2F3N4O2 and a molecular weight of 479.33 g/mol. Its IUPAC name is 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID68652948
Molecular FormulaC20H23Cl2F3N4O2
Molecular Weight479.33 g/mol
Exact Mass478.12
IUPAC Name1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2C[C@@H](C)N(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1Cl
InChIInChI=1S/C20H23Cl2F3N4O2/c1-11-9-28(12(2)8-27(11)14-5-6-15(21)16(7-14)31-4)17(30)10-29-13(3)18(22)19(26-29)20(23,24)25/h5-7,11-12H,8-10H2,1-4H3/t11-,12+/m0/s1
InChIKeyBFVJMCQLOURAKQ-NWDGAFQWSA-N
XLogP4.65
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.33
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 68652948) is 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2C[C@@H](C)N(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3C)C[C@@H]2C)ccc1Cl.
What is the InChIKey of 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is BFVJMCQLOURAKQ-NWDGAFQWSA-N. The full InChI is InChI=1S/C20H23Cl2F3N4O2/c1-11-9-28(12(2)8-27(11)14-5-6-15(21)16(7-14)31-4)17(30)10-29-13(3)18(22)19(26-29)20(23,24)25/h5-7,11-12H,8-10H2,1-4H3/t11-,12+/m0/s1.
What are the key properties of 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 479.33 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5S)-4-(4-chloro-3-methoxyphenyl)-2,5-dimethylpiperazin-1-yl]-2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 68652948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).