5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C27H27F9N4O2 — CID 123933538

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC=C(C)c1cnc(N2CCCC(C(F)(F)F)C2)c(CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)n1
InChIInChI=1S/C27H27F9N4O2/c1-4-14(2)20-11-37-23(39-7-5-6-17(12-39)25(28,29)30)21(38-20)13-40-15(3)22(42-24(40)41)16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h4,8-11,15,17,22H,5-7,12-13H2,1-3H3
InChIKeyDIMICLOGUOEZQF-UHFFFAOYSA-N
MW610.52 g/mol
LogP7.80
Rot. Bonds5

About 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 123933538) has the molecular formula C27H27F9N4O2 and a molecular weight of 610.52 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID123933538
Molecular FormulaC27H27F9N4O2
Molecular Weight610.52 g/mol
Exact Mass610.20
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC=C(C)c1cnc(N2CCCC(C(F)(F)F)C2)c(CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)n1
InChIInChI=1S/C27H27F9N4O2/c1-4-14(2)20-11-37-23(39-7-5-6-17(12-39)25(28,29)30)21(38-20)13-40-15(3)22(42-24(40)41)16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h4,8-11,15,17,22H,5-7,12-13H2,1-3H3
InChIKeyDIMICLOGUOEZQF-UHFFFAOYSA-N
XLogP7.80
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.52
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4-fluorophenyl)methyl (4R)-3,3-difluoro-4-[[(5-methylpyrazin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 134542953
US11141410, Example 45
CID 129273426
Benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 15840641
Benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 15840642
4-[1-Hydroxy-5-(2-fluoropyridin-4-yl)-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid benzyl ester
CID 53703627
4-[5-(2-Fluoropyridin-4-yl)-1-methyl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]-piperidine-1-carboxylic acid benzyl ester
CID 53773584
Benzyl 4-[4-(2-fluoropyridin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 54164916
4-[1-Propyl-5-pyridin-4-yl-4-(3-trifluoromethylphenyl)-1H-imidazol-2-yl]piperidine-1-carboxylic acid benzyl ester
CID 54253268
benzyl(3R,4S)-3-[(3,6-diethylpyrazin-2-yl)amino]-4-(2-fluoroethoxy)pyrrolidine-1-carboxylate
CID 58583490
Benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-piperidin-4-ylimidazol-1-yl]methyl]piperidine-1-carboxylate
CID 59322400
Benzyl 2-[[4-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]imidazol-1-yl]methyl]piperidine-1-carboxylate
CID 59322405
(R)-benzyl-2-((4-(4-fluoro-3-(trifluoromethyl)phenyl)-2-(piperidin-4-yl)-1H-imidazol-1-yl)methyl)piperidine-1-carboxylate
CID 67264723

Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 123933538) is 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC=C(C)c1cnc(N2CCCC(C(F)(F)F)C2)c(CN2C(=O)OC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)C2C)n1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is DIMICLOGUOEZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F9N4O2/c1-4-14(2)20-11-37-23(39-7-5-6-17(12-39)25(28,29)30)21(38-20)13-40-15(3)22(42-24(40)41)16-8-18(26(31,32)33)10-19(9-16)27(34,35)36/h4,8-11,15,17,22H,5-7,12-13H2,1-3H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 610.52 g/mol, XLogP of 7.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[6-but-2-en-2-yl-3-[3-(trifluoromethyl)piperidin-1-yl]pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 123933538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).