2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid

C32H36F4N4O4S — CID 118882836

IUPAC2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2cccs2)nc1CN1C(=O)OC(c2cc(CF)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H36F4N4O4S/c1-3-39(17-21-8-6-20(7-9-21)13-28(41)42)30-26(38-25(16-37-30)27-5-4-10-45-27)18-40-19(2)29(44-31(40)43)23-11-22(15-33)12-24(14-23)32(34,35)36/h4-5,10-12,14,16,19-21,29H,3,6-9,13,15,17-18H2,1-2H3,(H,41,42)/t19-,20?,21?,29?/m0/s1
InChIKeyHGGSABHVABTXKT-JYWHXKKLSA-N
MW648.72 g/mol
LogP7.88
Rot. Bonds11

About 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid

2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid (PubChem CID 118882836) has the molecular formula C32H36F4N4O4S and a molecular weight of 648.72 g/mol. Its IUPAC name is 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid
PubChem CID118882836
Molecular FormulaC32H36F4N4O4S
Molecular Weight648.72 g/mol
Exact Mass648.24
IUPAC Name2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid
SMILESCCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2cccs2)nc1CN1C(=O)OC(c2cc(CF)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C32H36F4N4O4S/c1-3-39(17-21-8-6-20(7-9-21)13-28(41)42)30-26(38-25(16-37-30)27-5-4-10-45-27)18-40-19(2)29(44-31(40)43)23-11-22(15-33)12-24(14-23)32(34,35)36/h4-5,10-12,14,16,19-21,29H,3,6-9,13,15,17-18H2,1-2H3,(H,41,42)/t19-,20?,21?,29?/m0/s1
InChIKeyHGGSABHVABTXKT-JYWHXKKLSA-N
XLogP7.88
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.72
LogP ≤ 57.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid with MolForge

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Related Compounds

2-[4-[[[5-(5-acetylthiophen-2-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 118882844
2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(4-cyanophenyl)pyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 85471737
2-[4-[[[3-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-pyrrolidin-1-ylpyrazin-2-yl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 85472131
2-[4-[[[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]pyrazin-2-yl]-methylamino]methyl]cyclohexyl]acetic acid
CID 118882838
2-[4-[[[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-propan-2-yl-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetic acid
CID 74347921
ethyl 2-[4-[[[2-[[(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-3-pyridinyl]-ethylamino]methyl]cyclohexyl]acetate
CID 91614631
2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetic acid
CID 24895857
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-[cyclohexyl(ethyl)amino]-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123191724
3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 123588514
(4S,5R)-3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944979
methyl 2-[4-[[3-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-(1-fluoroethyl)-2-pyridinyl]-ethylamino]cyclohexyl]acetate
CID 123323361
ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-propyl-4-(trifluoromethoxy)anilino]methyl]cyclohexyl]acetate
CID 24896232

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid (CID 118882836) is 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid is CCN(CC1CCC(CC(=O)O)CC1)c1ncc(-c2cccs2)nc1CN1C(=O)OC(c2cc(CF)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid?
The InChIKey is HGGSABHVABTXKT-JYWHXKKLSA-N. The full InChI is InChI=1S/C32H36F4N4O4S/c1-3-39(17-21-8-6-20(7-9-21)13-28(41)42)30-26(38-25(16-37-30)27-5-4-10-45-27)18-40-19(2)29(44-31(40)43)23-11-22(15-33)12-24(14-23)32(34,35)36/h4-5,10-12,14,16,19-21,29H,3,6-9,13,15,17-18H2,1-2H3,(H,41,42)/t19-,20?,21?,29?/m0/s1.
What are the key properties of 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid?
2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid has a molecular weight of 648.72 g/mol, XLogP of 7.88, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[ethyl-[3-[[(4S)-5-[3-(fluoromethyl)-5-(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-5-thiophen-2-ylpyrazin-2-yl]amino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 118882836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).