4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine

C31H31F3N4O — CID 173335253

IUPAC4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine
SMILESCc1cc(OCCN2CCNCC2(Cc2ccc(F)cc2)Cc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C31H31F3N4O/c1-22-18-29(37-30(36-22)25-6-12-28(34)13-7-25)39-17-16-38-15-14-35-21-31(38,19-23-2-8-26(32)9-3-23)20-24-4-10-27(33)11-5-24/h2-13,18,35H,14-17,19-21H2,1H3
InChIKeyATOFYIOXRWYVHL-UHFFFAOYSA-N
MW532.61 g/mol
LogP5.38
Rot. Bonds9

About 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine

4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine (PubChem CID 173335253) has the molecular formula C31H31F3N4O and a molecular weight of 532.61 g/mol. Its IUPAC name is 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine.

Molecular Properties

Compound Name4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine
PubChem CID173335253
Molecular FormulaC31H31F3N4O
Molecular Weight532.61 g/mol
Exact Mass532.24
IUPAC Name4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine
SMILESCc1cc(OCCN2CCNCC2(Cc2ccc(F)cc2)Cc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1
InChIInChI=1S/C31H31F3N4O/c1-22-18-29(37-30(36-22)25-6-12-28(34)13-7-25)39-17-16-38-15-14-35-21-31(38,19-23-2-8-26(32)9-3-23)20-24-4-10-27(33)11-5-24/h2-13,18,35H,14-17,19-21H2,1H3
InChIKeyATOFYIOXRWYVHL-UHFFFAOYSA-N
XLogP5.38
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.61
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine?
The IUPAC name of 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine (CID 173335253) is 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine.
What is the SMILES notation for 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine?
The canonical SMILES for 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine is Cc1cc(OCCN2CCNCC2(Cc2ccc(F)cc2)Cc2ccc(F)cc2)nc(-c2ccc(F)cc2)n1.
What is the InChIKey of 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine?
The InChIKey is ATOFYIOXRWYVHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N4O/c1-22-18-29(37-30(36-22)25-6-12-28(34)13-7-25)39-17-16-38-15-14-35-21-31(38,19-23-2-8-26(32)9-3-23)20-24-4-10-27(33)11-5-24/h2-13,18,35H,14-17,19-21H2,1H3.
What are the key properties of 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine?
4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine has a molecular weight of 532.61 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2,2-bis[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]-2-(4-fluorophenyl)-6-methylpyrimidine is sourced from PubChem (CID 173335253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).