(6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone

C23H19ClF4N4O — CID 46082142

IUPAC(6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c1F
InChIInChI=1S/C23H19ClF4N4O/c1-14-5-6-17(24)19(20(14)25)21(33)31-9-11-32(12-10-31)22-29-8-7-18(30-22)15-3-2-4-16(13-15)23(26,27)28/h2-8,13H,9-12H2,1H3
InChIKeyDFMMGAQTVKHWIF-UHFFFAOYSA-N
MW478.88 g/mol
LogP5.23
Rot. Bonds3

About (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone

(6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 46082142) has the molecular formula C23H19ClF4N4O and a molecular weight of 478.88 g/mol. Its IUPAC name is (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID46082142
Molecular FormulaC23H19ClF4N4O
Molecular Weight478.88 g/mol
Exact Mass478.12
IUPAC Name(6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESCc1ccc(Cl)c(C(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c1F
InChIInChI=1S/C23H19ClF4N4O/c1-14-5-6-17(24)19(20(14)25)21(33)31-9-11-32(12-10-31)22-29-8-7-18(30-22)15-3-2-4-16(13-15)23(26,27)28/h2-8,13H,9-12H2,1H3
InChIKeyDFMMGAQTVKHWIF-UHFFFAOYSA-N
XLogP5.23
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 46082142) is (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone is Cc1ccc(Cl)c(C(=O)N2CCN(c3nccc(-c4cccc(C(F)(F)F)c4)n3)CC2)c1F.
What is the InChIKey of (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is DFMMGAQTVKHWIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF4N4O/c1-14-5-6-17(24)19(20(14)25)21(33)31-9-11-32(12-10-31)22-29-8-7-18(30-22)15-3-2-4-16(13-15)23(26,27)28/h2-8,13H,9-12H2,1H3.
What are the key properties of (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone?
(6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 478.88 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2-fluoro-3-methylphenyl)-[4-[4-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 46082142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).