4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine

C23H23ClFN3 — CID 71133707

IUPAC4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCC(c3ccc(-c4ccc(F)cc4Cl)cc3C)CC2)ncn1
InChIInChI=1S/C23H23ClFN3/c1-15-11-18(21-6-4-19(25)13-22(21)24)3-5-20(15)17-7-9-28(10-8-17)23-12-16(2)26-14-27-23/h3-6,11-14,17H,7-10H2,1-2H3
InChIKeyMDVFIXLQYHFUFC-UHFFFAOYSA-N
MW395.91 g/mol
LogP5.94
Rot. Bonds3

About 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine

4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine (PubChem CID 71133707) has the molecular formula C23H23ClFN3 and a molecular weight of 395.91 g/mol. Its IUPAC name is 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine.

Molecular Properties

Compound Name4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine
PubChem CID71133707
Molecular FormulaC23H23ClFN3
Molecular Weight395.91 g/mol
Exact Mass395.16
IUPAC Name4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine
SMILESCc1cc(N2CCC(c3ccc(-c4ccc(F)cc4Cl)cc3C)CC2)ncn1
InChIInChI=1S/C23H23ClFN3/c1-15-11-18(21-6-4-19(25)13-22(21)24)3-5-20(15)17-7-9-28(10-8-17)23-12-16(2)26-14-27-23/h3-6,11-14,17H,7-10H2,1-2H3
InChIKeyMDVFIXLQYHFUFC-UHFFFAOYSA-N
XLogP5.94
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.91
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine?
The IUPAC name of 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine (CID 71133707) is 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine.
What is the SMILES notation for 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine?
The canonical SMILES for 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine is Cc1cc(N2CCC(c3ccc(-c4ccc(F)cc4Cl)cc3C)CC2)ncn1.
What is the InChIKey of 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine?
The InChIKey is MDVFIXLQYHFUFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClFN3/c1-15-11-18(21-6-4-19(25)13-22(21)24)3-5-20(15)17-7-9-28(10-8-17)23-12-16(2)26-14-27-23/h3-6,11-14,17H,7-10H2,1-2H3.
What are the key properties of 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine?
4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine has a molecular weight of 395.91 g/mol, XLogP of 5.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(2-chloro-4-fluorophenyl)-2-methylphenyl]piperidin-1-yl]-6-methylpyrimidine is sourced from PubChem (CID 71133707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).