4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide

C27H28F2N4O3 — CID 118378358

IUPAC4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)cc(ONC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1
InChIInChI=1S/C27H28F2N4O3/c1-16-11-17(2)13-20(12-16)36-32-27(35)22-15-30-18(3)31-26(22)19-7-9-33(10-8-19)25(34)14-21-23(28)5-4-6-24(21)29/h4-6,11-13,15,19H,7-10,14H2,1-3H3,(H,32,35)
InChIKeyCJNJERJOCQMAGX-UHFFFAOYSA-N
MW494.54 g/mol
LogP4.35
Rot. Bonds6

About 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide

4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide (PubChem CID 118378358) has the molecular formula C27H28F2N4O3 and a molecular weight of 494.54 g/mol. Its IUPAC name is 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
PubChem CID118378358
Molecular FormulaC27H28F2N4O3
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
SMILESCc1cc(C)cc(ONC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1
InChIInChI=1S/C27H28F2N4O3/c1-16-11-17(2)13-20(12-16)36-32-27(35)22-15-30-18(3)31-26(22)19-7-9-33(10-8-19)25(34)14-21-23(28)5-4-6-24(21)29/h4-6,11-13,15,19H,7-10,14H2,1-3H3,(H,32,35)
InChIKeyCJNJERJOCQMAGX-UHFFFAOYSA-N
XLogP4.35
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
CID 90101218
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[C-methyl-N-[3-(trifluoromethyl)phenoxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 154344622
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378166
2-(2,6-difluorophenyl)-1-[4-[2-methyl-5-[(E)-C-methyl-N-[[6-(trifluoromethyl)-2-pyridinyl]oxy]carbonimidoyl]pyrimidin-4-yl]piperidin-1-yl]ethanone
CID 118378474
2-(2,6-difluorophenyl)-1-[4-[5-[C-(hydroxymethyl)-N-[2-(trifluoromethyl)pyrimidin-4-yl]oxycarbonimidoyl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 154229486
N-[(3,5-dimethylphenyl)methyl]-2-methyl-4-[1-(2-pyridin-2-ylacetyl)piperidin-4-yl]pyrimidine-5-carboxamide
CID 118377950
4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378424
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methoxypyrimidine-5-carboxamide
CID 90100474
2-(2,6-difluorophenyl)-1-[4-[5-[1-[(2R)-2,3-dihydroxypropoxy]-2-[(3,5-dimethylphenyl)methoxy]propan-2-yl]-2-methylpyrimidin-4-yl]piperidin-1-yl]ethanone
CID 140688831
N-[(3-chlorophenyl)methyl]-2-cyclopropyl-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]pyrimidine-5-carboxamide
CID 118378425
N-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
CID 118377966

Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide?
The IUPAC name of 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide (CID 118378358) is 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide is Cc1cc(C)cc(ONC(=O)c2cnc(C)nc2C2CCN(C(=O)Cc3c(F)cccc3F)CC2)c1.
What is the InChIKey of 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide?
The InChIKey is CJNJERJOCQMAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F2N4O3/c1-16-11-17(2)13-20(12-16)36-32-27(35)22-15-30-18(3)31-26(22)19-7-9-33(10-8-19)25(34)14-21-23(28)5-4-6-24(21)29/h4-6,11-13,15,19H,7-10,14H2,1-3H3,(H,32,35).
What are the key properties of 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide?
4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide has a molecular weight of 494.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide is sourced from PubChem (CID 118378358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).