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

C31H37F6N3O4 — CID 91614631

IUPACethyl 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
SMILESCCOC(=O)CC1CCC(CN(CC)c2cccnc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C)CC1
InChIInChI=1S/C31H37F6N3O4/c1-4-39(17-21-10-8-20(9-11-21)13-27(41)43-5-2)26-7-6-12-38-25(26)18-40-19(3)28(44-29(40)42)22-14-23(30(32,33)34)16-24(15-22)31(35,36)37/h6-7,12,14-16,19-21,28H,4-5,8-11,13,17-18H2,1-3H3/t19-,20?,21?,28+/m1/s1
InChIKeyKOPJUAJUTFQAOX-PVRDCRIESA-N
MW629.64 g/mol
LogP7.79
Rot. Bonds10

About 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

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 (PubChem CID 91614631) has the molecular formula C31H37F6N3O4 and a molecular weight of 629.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID91614631
Molecular FormulaC31H37F6N3O4
Molecular Weight629.64 g/mol
Exact Mass629.27
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1CCC(CN(CC)c2cccnc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C)CC1
InChIInChI=1S/C31H37F6N3O4/c1-4-39(17-21-10-8-20(9-11-21)13-27(41)43-5-2)26-7-6-12-38-25(26)18-40-19(3)28(44-29(40)42)22-14-23(30(32,33)34)16-24(15-22)31(35,36)37/h6-7,12,14-16,19-21,28H,4-5,8-11,13,17-18H2,1-3H3/t19-,20?,21?,28+/m1/s1
InChIKeyKOPJUAJUTFQAOX-PVRDCRIESA-N
XLogP7.79
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.64
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-methylcarbamoyl]cyclohexyl]acetate
CID 24895964
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-[[[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
ethyl 2-[4-[[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate
CID 89347508
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
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
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
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-[[[3,5-bis(trifluoromethyl)phenyl]methyl-(5-hydroxypyrimidin-2-yl)amino]methyl]-N-ethyl-4-(trifluoromethyl)anilino]methyl]cyclohexyl]acetate
CID 86626788
ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethylamino)phenyl]-N-ethylcarbamate
CID 162583360

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1CCC(CN(CC)c2cccnc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C)CC1.
What is the InChIKey of 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?
The InChIKey is KOPJUAJUTFQAOX-PVRDCRIESA-N. The full InChI is InChI=1S/C31H37F6N3O4/c1-4-39(17-21-10-8-20(9-11-21)13-27(41)43-5-2)26-7-6-12-38-25(26)18-40-19(3)28(44-29(40)42)22-14-23(30(32,33)34)16-24(15-22)31(35,36)37/h6-7,12,14-16,19-21,28H,4-5,8-11,13,17-18H2,1-3H3/t19-,20?,21?,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 629.64 g/mol, XLogP of 7.79, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).