1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

C23H22Cl2F3N5O2 — CID 68652646

IUPAC1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)C(C)C2)ccc1Cl
InChIInChI=1S/C23H22Cl2F3N5O2/c1-14-12-31(15-6-7-16(24)18(11-15)35-2)9-10-32(14)19(34)13-33-22(23(26,27)28)20(25)21(30-33)17-5-3-4-8-29-17/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyHODBUZQSFADBPM-UHFFFAOYSA-N
MW528.36 g/mol
LogP5.02
Rot. Bonds5

About 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone

1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 68652646) has the molecular formula C23H22Cl2F3N5O2 and a molecular weight of 528.36 g/mol. Its IUPAC name is 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID68652646
Molecular FormulaC23H22Cl2F3N5O2
Molecular Weight528.36 g/mol
Exact Mass527.11
IUPAC Name1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)C(C)C2)ccc1Cl
InChIInChI=1S/C23H22Cl2F3N5O2/c1-14-12-31(15-6-7-16(24)18(11-15)35-2)9-10-32(14)19(34)13-33-22(23(26,27)28)20(25)21(30-33)17-5-3-4-8-29-17/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyHODBUZQSFADBPM-UHFFFAOYSA-N
XLogP5.02
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.36
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 68652646) is 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(-c4ccccn4)c(Cl)c3C(F)(F)F)C(C)C2)ccc1Cl.
What is the InChIKey of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is HODBUZQSFADBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2F3N5O2/c1-14-12-31(15-6-7-16(24)18(11-15)35-2)9-10-32(14)19(34)13-33-22(23(26,27)28)20(25)21(30-33)17-5-3-4-8-29-17/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 528.36 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-3-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-3-pyridin-2-yl-5-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 68652646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).