2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone

C34H35F3N4O — CID 163422637

IUPAC2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone
SMILESCCCN1CCCC(c2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C34H35F3N4O/c1-3-15-41-16-5-7-27(22-41)25-10-11-29(30(19-25)34(35,36)37)32(42)18-24-9-8-23(2)28(17-24)20-33-39-14-12-31(40-33)26-6-4-13-38-21-26/h4,6,8-14,17,19,21,27H,3,5,7,15-16,18,20,22H2,1-2H3
InChIKeyAJSZTCYSXCUEEN-UHFFFAOYSA-N
MW572.68 g/mol
LogP7.47
Rot. Bonds9

About 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone

2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone (PubChem CID 163422637) has the molecular formula C34H35F3N4O and a molecular weight of 572.68 g/mol. Its IUPAC name is 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone
PubChem CID163422637
Molecular FormulaC34H35F3N4O
Molecular Weight572.68 g/mol
Exact Mass572.28
IUPAC Name2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone
SMILESCCCN1CCCC(c2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)c(C(F)(F)F)c2)C1
InChIInChI=1S/C34H35F3N4O/c1-3-15-41-16-5-7-27(22-41)25-10-11-29(30(19-25)34(35,36)37)32(42)18-24-9-8-23(2)28(17-24)20-33-39-14-12-31(40-33)26-6-4-13-38-21-26/h4,6,8-14,17,19,21,27H,3,5,7,15-16,18,20,22H2,1-2H3
InChIKeyAJSZTCYSXCUEEN-UHFFFAOYSA-N
XLogP7.47
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.68
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]ethanone
CID 157193040
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzoic acid
CID 59154234
2-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1-(oxiran-2-yl)ethanone
CID 147397597
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpiperidin-3-yl)benzamide
CID 155689014
1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one
CID 149049477
5-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]-1,3-oxazole-2-carbonitrile
CID 159281480
2-[(5-tert-butyl-2-methylphenyl)methyl]-4-pyridin-3-ylpyrimidine
CID 58408362
1-[6-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 152860576
2-[4-methyl-3-[[4-[5-(5-methyl-2-pyridinyl)-3-pyridinyl]pyrimidin-2-yl]methyl]phenyl]-1-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethanone
CID 158655084
3-chloro-4-methyl-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pyrrole-2,5-dione
CID 162093101
4-methyl-N-[4-(1-propylpyrrolidin-3-yl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689008
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(1-propylpyrrolidin-3-yl)benzamide
CID 155688870

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone (CID 163422637) is 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone is CCCN1CCCC(c2ccc(C(=O)Cc3ccc(C)c(Cc4nccc(-c5cccnc5)n4)c3)c(C(F)(F)F)c2)C1.
What is the InChIKey of 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AJSZTCYSXCUEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N4O/c1-3-15-41-16-5-7-27(22-41)25-10-11-29(30(19-25)34(35,36)37)32(42)18-24-9-8-23(2)28(17-24)20-33-39-14-12-31(40-33)26-6-4-13-38-21-26/h4,6,8-14,17,19,21,27H,3,5,7,15-16,18,20,22H2,1-2H3.
What are the key properties of 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone?
2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone has a molecular weight of 572.68 g/mol, XLogP of 7.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]-1-[4-(1-propylpiperidin-3-yl)-2-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 163422637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).