2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone

C31H29ClFN3O — CID 158686208

IUPAC2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(Cc2nccc(-c3cccc(Cl)c3F)n2)c1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C31H29ClFN3O/c32-27-9-5-8-26(31(27)33)28-14-15-34-30(35-28)20-24-7-4-6-23(18-24)19-29(37)25-12-10-22(11-13-25)21-36-16-2-1-3-17-36/h4-15,18H,1-3,16-17,19-21H2
InChIKeyIFTQLLCLQIVIMD-UHFFFAOYSA-N
MW514.04 g/mol
LogP6.94
Rot. Bonds8

About 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone

2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone (PubChem CID 158686208) has the molecular formula C31H29ClFN3O and a molecular weight of 514.04 g/mol. Its IUPAC name is 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone
PubChem CID158686208
Molecular FormulaC31H29ClFN3O
Molecular Weight514.04 g/mol
Exact Mass513.20
IUPAC Name2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(Cc2nccc(-c3cccc(Cl)c3F)n2)c1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C31H29ClFN3O/c32-27-9-5-8-26(31(27)33)28-14-15-34-30(35-28)20-24-7-4-6-23(18-24)19-29(37)25-12-10-22(11-13-25)21-36-16-2-1-3-17-36/h4-15,18H,1-3,16-17,19-21H2
InChIKeyIFTQLLCLQIVIMD-UHFFFAOYSA-N
XLogP6.94
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.04
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone with MolForge

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Related Compounds

7-(3-chlorophenyl)-2-(4-phenyl-1-piperazinyl)-7,8-dihydro-6H-quinazolin-5-one
CID 665827
[4-(3-Chlorophenyl)phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 15950719
LX-6171
CID 15950717
4-[4-(4-Chlorophenyl)pyrimidin-2-yl]benzamide
CID 27126517
[4-(3-Chlorophenyl)phenyl]-(2,2-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708996
[4-(3-Chlorophenyl)phenyl]-(2,6-dimethyl-4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 118708997
3-chloro-N-[1-[4-(4-fluoroanilino)pyrimidin-2-yl]piperidin-4-yl]benzamide
CID 145962766
2-[(3-chlorophenyl)methyl]-6-[2-(4-fluoroanilino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634281
3-[5-[2-(6-amino-3-pyridinyl)ethynyl]-6-methylpyrimidin-4-yl]-5-chloro-N,N-dimethylbenzamide
CID 58072785
4-chloro-2-fluoro-N-(2-methyl-4-phenylpyrimidin-5-yl)-5-pyrimidin-2-ylbenzamide
CID 118392363
[4-(2-Chlorobenzoyl)piperazin-1-yl]-[4-[6-(3-fluoroanilino)pyrimidin-4-yl]phenyl]methanone
CID 118722078
[2-(4-chlorophenyl)-4-phenyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 134794104

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone?
The IUPAC name of 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone (CID 158686208) is 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone.
What is the SMILES notation for 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone?
The canonical SMILES for 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone is O=C(Cc1cccc(Cc2nccc(-c3cccc(Cl)c3F)n2)c1)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone?
The InChIKey is IFTQLLCLQIVIMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClFN3O/c32-27-9-5-8-26(31(27)33)28-14-15-34-30(35-28)20-24-7-4-6-23(18-24)19-29(37)25-12-10-22(11-13-25)21-36-16-2-1-3-17-36/h4-15,18H,1-3,16-17,19-21H2.
What are the key properties of 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone?
2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone has a molecular weight of 514.04 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[4-(3-chloro-2-fluorophenyl)pyrimidin-2-yl]methyl]phenyl]-1-[4-(piperidin-1-ylmethyl)phenyl]ethanone is sourced from PubChem (CID 158686208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).