methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate

C28H27ClF2N4O4 — CID 90101218

IUPACmethyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClF2N4O4/c1-16-32-15-21(27(37)34-26(28(38)39-2)18-5-3-6-19(29)13-18)25(33-16)17-9-11-35(12-10-17)24(36)14-20-22(30)7-4-8-23(20)31/h3-8,13,15,17,26H,9-12,14H2,1-2H3,(H,34,37)
InChIKeyXRWKMSKDOIKWQZ-UHFFFAOYSA-N
MW557.00 g/mol
LogP4.31
Rot. Bonds7

About methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate

methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate (PubChem CID 90101218) has the molecular formula C28H27ClF2N4O4 and a molecular weight of 557.00 g/mol. Its IUPAC name is methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
PubChem CID90101218
Molecular FormulaC28H27ClF2N4O4
Molecular Weight557.00 g/mol
Exact Mass556.17
IUPAC Namemethyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate
SMILESCOC(=O)C(NC(=O)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1)c1cccc(Cl)c1
InChIInChI=1S/C28H27ClF2N4O4/c1-16-32-15-21(27(37)34-26(28(38)39-2)18-5-3-6-19(29)13-18)25(33-16)17-9-11-35(12-10-17)24(36)14-20-22(30)7-4-8-23(20)31/h3-8,13,15,17,26H,9-12,14H2,1-2H3,(H,34,37)
InChIKeyXRWKMSKDOIKWQZ-UHFFFAOYSA-N
XLogP4.31
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.00
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-N-(3,5-dimethylphenoxy)-2-methylpyrimidine-5-carboxamide
CID 118378358
N-[(2-chloro-6-methoxy-4-pyridinyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carboxamide
CID 118378402
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-methoxypyrimidine-5-carboxamide
CID 90100474
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
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-[(3,4-dichlorophenyl)methyl]-4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-phenylpyrimidine-5-carboxamide
CID 118377966
4-[1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378424
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
4-[1-[2-(2,4-difluorophenyl)acetyl]piperidin-4-yl]-N-[(3,5-dimethylphenyl)methyl]-2-methylpyrimidine-5-carboxamide
CID 118378166
methyl 4-[5-amino-6-[4-[[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]carbamoyl]-3-fluorophenyl]pyrazin-2-yl]piperidine-1-carboxylate
CID 118045787

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate?
The IUPAC name of methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate (CID 90101218) is methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate.
What is the SMILES notation for methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate?
The canonical SMILES for methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate is COC(=O)C(NC(=O)c1cnc(C)nc1C1CCN(C(=O)Cc2c(F)cccc2F)CC1)c1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate?
The InChIKey is XRWKMSKDOIKWQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF2N4O4/c1-16-32-15-21(27(37)34-26(28(38)39-2)18-5-3-6-19(29)13-18)25(33-16)17-9-11-35(12-10-17)24(36)14-20-22(30)7-4-8-23(20)31/h3-8,13,15,17,26H,9-12,14H2,1-2H3,(H,34,37).
What are the key properties of methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate?
methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate has a molecular weight of 557.00 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenyl)-2-[[4-[1-[2-(2,6-difluorophenyl)acetyl]piperidin-4-yl]-2-methylpyrimidine-5-carbonyl]amino]acetate is sourced from PubChem (CID 90101218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).