1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone

C21H24Cl2F3N3O2 — CID 59492299

IUPAC1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cc(C(C)C)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C21H24Cl2F3N3O2/c1-13(2)15-11-29(20(19(15)23)21(24,25)26)12-18(30)28-8-6-27(7-9-28)14-4-5-16(22)17(10-14)31-3/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyYDVAKKJVRVRYAZ-UHFFFAOYSA-N
MW478.34 g/mol
LogP5.29
Rot. Bonds5

About 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone

1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone (PubChem CID 59492299) has the molecular formula C21H24Cl2F3N3O2 and a molecular weight of 478.34 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone
PubChem CID59492299
Molecular FormulaC21H24Cl2F3N3O2
Molecular Weight478.34 g/mol
Exact Mass477.12
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cc(C(C)C)c(Cl)c3C(F)(F)F)CC2)ccc1Cl
InChIInChI=1S/C21H24Cl2F3N3O2/c1-13(2)15-11-29(20(19(15)23)21(24,25)26)12-18(30)28-8-6-27(7-9-28)14-4-5-16(22)17(10-14)31-3/h4-5,10-11,13H,6-9,12H2,1-3H3
InChIKeyYDVAKKJVRVRYAZ-UHFFFAOYSA-N
XLogP5.29
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.34
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone (CID 59492299) is 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3cc(C(C)C)c(Cl)c3C(F)(F)F)CC2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
The InChIKey is YDVAKKJVRVRYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24Cl2F3N3O2/c1-13(2)15-11-29(20(19(15)23)21(24,25)26)12-18(30)28-8-6-27(7-9-28)14-4-5-16(22)17(10-14)31-3/h4-5,10-11,13H,6-9,12H2,1-3H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone has a molecular weight of 478.34 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-[3-chloro-4-propan-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 59492299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).