5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine

C32H34F4N6 — CID 158502998

IUPAC5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine
SMILESFC(F)(c1ccccc1)c1cnc(N2CCCCC2)nc1.FC(F)(c1ccccc1)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/2C16H17F2N3/c2*17-16(18,13-7-3-1-4-8-13)14-11-19-15(20-12-14)21-9-5-2-6-10-21/h2*1,3-4,7-8,11-12H,2,5-6,9-10H2
InChIKeyHKCWWYPUWIJHKK-UHFFFAOYSA-N
MW578.66 g/mol
LogP7.21
Rot. Bonds6

About 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine

5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine (PubChem CID 158502998) has the molecular formula C32H34F4N6 and a molecular weight of 578.66 g/mol. Its IUPAC name is 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine.

Molecular Properties

Compound Name5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine
PubChem CID158502998
Molecular FormulaC32H34F4N6
Molecular Weight578.66 g/mol
Exact Mass578.28
IUPAC Name5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine
SMILESFC(F)(c1ccccc1)c1cnc(N2CCCCC2)nc1.FC(F)(c1ccccc1)c1cnc(N2CCCCC2)nc1
InChIInChI=1S/2C16H17F2N3/c2*17-16(18,13-7-3-1-4-8-13)14-11-19-15(20-12-14)21-9-5-2-6-10-21/h2*1,3-4,7-8,11-12H,2,5-6,9-10H2
InChIKeyHKCWWYPUWIJHKK-UHFFFAOYSA-N
XLogP7.21
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.66
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-Pyrimidinyl)-4-[(5-(4-fluorophenyl)-3-pyridyl)methyl]piperazine
CID 15840855
2-{4-[3,4-Bis-(4-fluoro-phenyl)-but-3-enyl]-piperazin-1-yl}-5-fluoro-pyrimidine
CID 44359979
2-{4-[3,4-Bis-(4-fluoro-phenyl)-but-3-enyl]-piperazin-1-yl}-pyrimidine
CID 44359980
5-Fluoro-2-{4-[4-(4-fluoro-phenyl)-butyl]-piperazin-1-yl}-pyrimidine
CID 15729885
5-Fluoro-2-{4-[4-(4-fluoro-naphthalen-1-yl)-butyl]-piperazin-1-yl}-pyrimidine
CID 15729905
5-(4-Fluorophenyl)-6-[4-[1-(4-fluorophenyl)-2-piperidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89442435
5-(4-Fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89444917
5-(4-Fluorophenyl)-6-[4-[[4-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]pyrimidin-4-amine
CID 89446770
5-(4-Fluorophenyl)-6-[4-[1-(3-fluorophenyl)-2-piperidin-1-ylethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89446822
5-(4-Fluorophenyl)-6-[4-[2-piperidin-1-yl-1-[3-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 89446823
5,5'-(3'-Fluorobiphenyl-2,4'-diyl)dipyrimidin-2-amine
CID 90314637
5,5'-Methylenebis(N-methyl-N-(1-(phenylmethyl)-4-piperidinyl)-2-pyrimidinamine
CID 100700

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine?
The IUPAC name of 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine (CID 158502998) is 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine.
What is the SMILES notation for 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine?
The canonical SMILES for 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine is FC(F)(c1ccccc1)c1cnc(N2CCCCC2)nc1.FC(F)(c1ccccc1)c1cnc(N2CCCCC2)nc1.
What is the InChIKey of 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine?
The InChIKey is HKCWWYPUWIJHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H17F2N3/c2*17-16(18,13-7-3-1-4-8-13)14-11-19-15(20-12-14)21-9-5-2-6-10-21/h2*1,3-4,7-8,11-12H,2,5-6,9-10H2.
What are the key properties of 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine?
5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine has a molecular weight of 578.66 g/mol, XLogP of 7.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[difluoro(phenyl)methyl]-2-piperidin-1-ylpyrimidine is sourced from PubChem (CID 158502998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).