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

C24H22Cl2F4N4O2 — CID 58644936

IUPAC1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cc(-c4ccccn4)c(Cl)c3C(F)(F)F)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C24H22Cl2F4N4O2/c1-14-11-32(19-10-20(36-2)16(25)9-17(19)27)7-8-34(14)21(35)13-33-12-15(18-5-3-4-6-31-18)22(26)23(33)24(28,29)30/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3/t14-/m0/s1
InChIKeyKGVAXXSVGIYRME-AWEZNQCLSA-N
MW545.36 g/mol
LogP5.76
Rot. Bonds5

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

1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone (PubChem CID 58644936) has the molecular formula C24H22Cl2F4N4O2 and a molecular weight of 545.36 g/mol. Its IUPAC name is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone
PubChem CID58644936
Molecular FormulaC24H22Cl2F4N4O2
Molecular Weight545.36 g/mol
Exact Mass544.11
IUPAC Name1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone
SMILESCOc1cc(N2CCN(C(=O)Cn3cc(-c4ccccn4)c(Cl)c3C(F)(F)F)[C@@H](C)C2)c(F)cc1Cl
InChIInChI=1S/C24H22Cl2F4N4O2/c1-14-11-32(19-10-20(36-2)16(25)9-17(19)27)7-8-34(14)21(35)13-33-12-15(18-5-3-4-6-31-18)22(26)23(33)24(28,29)30/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3/t14-/m0/s1
InChIKeyKGVAXXSVGIYRME-AWEZNQCLSA-N
XLogP5.76
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.36
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
The IUPAC name of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone (CID 58644936) is 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone is COc1cc(N2CCN(C(=O)Cn3cc(-c4ccccn4)c(Cl)c3C(F)(F)F)[C@@H](C)C2)c(F)cc1Cl.
What is the InChIKey of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
The InChIKey is KGVAXXSVGIYRME-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H22Cl2F4N4O2/c1-14-11-32(19-10-20(36-2)16(25)9-17(19)27)7-8-34(14)21(35)13-33-12-15(18-5-3-4-6-31-18)22(26)23(33)24(28,29)30/h3-6,9-10,12,14H,7-8,11,13H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone?
1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone has a molecular weight of 545.36 g/mol, XLogP of 5.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-(4-chloro-2-fluoro-5-methoxyphenyl)-2-methylpiperazin-1-yl]-2-[3-chloro-4-pyridin-2-yl-2-(trifluoromethyl)pyrrol-1-yl]ethanone is sourced from PubChem (CID 58644936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).