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

C23H21Cl2F4N5O2 — CID 76580144

IUPAC1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3-c3ccccn3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C23H21Cl2F4N5O2/c1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-21(16-5-3-4-6-30-16)20(25)22(31-34)23(27,28)29/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyNJKWWRBIJDPOEO-UHFFFAOYSA-N
MW546.35 g/mol
LogP5.16
Rot. Bonds5

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

1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (PubChem CID 76580144) has the molecular formula C23H21Cl2F4N5O2 and a molecular weight of 546.35 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
PubChem CID76580144
Molecular FormulaC23H21Cl2F4N5O2
Molecular Weight546.35 g/mol
Exact Mass545.10
IUPAC Name1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3-c3ccccn3)C(C)C2)c(F)cc1Cl
InChIInChI=1S/C23H21Cl2F4N5O2/c1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-21(16-5-3-4-6-30-16)20(25)22(31-34)23(27,28)29/h3-6,9-10,13H,7-8,11-12H2,1-2H3
InChIKeyNJKWWRBIJDPOEO-UHFFFAOYSA-N
XLogP5.16
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.35
LogP ≤ 55.16
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-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The IUPAC name of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone (CID 76580144) is 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3nc(C(F)(F)F)c(Cl)c3-c3ccccn3)C(C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
The InChIKey is NJKWWRBIJDPOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21Cl2F4N5O2/c1-13-11-32(17-10-18(36-2)14(24)9-15(17)26)7-8-33(13)19(35)12-34-21(16-5-3-4-6-30-16)20(25)22(31-34)23(27,28)29/h3-6,9-10,13H,7-8,11-12H2,1-2H3.
What are the key properties of 1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone?
1-[4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone has a molecular weight of 546.35 g/mol, XLogP of 5.16, 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-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[4-chloro-5-pyridin-2-yl-3-(trifluoromethyl)pyrazol-1-yl]ethanone is sourced from PubChem (CID 76580144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).