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

C32H33F9N2O6 — CID 24895964

IUPACethyl 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
SMILESCCOC(=O)CC1CCC(C(=O)N(C)c2ccc(OC(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1
InChIInChI=1S/C32H33F9N2O6/c1-4-47-26(44)11-18-5-7-19(8-6-18)28(45)42(3)25-10-9-24(49-32(39,40)41)14-21(25)16-43-17(2)27(48-29(43)46)20-12-22(30(33,34)35)15-23(13-20)31(36,37)38/h9-10,12-15,17-19,27H,4-8,11,16H2,1-3H3/t17-,18?,19?,27-/m0/s1
InChIKeyRQJFRKCTWJQBLK-KFWAQGICSA-N
MW712.61 g/mol
LogP8.43
Rot. Bonds9

About 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

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 (PubChem CID 24895964) has the molecular formula C32H33F9N2O6 and a molecular weight of 712.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID24895964
Molecular FormulaC32H33F9N2O6
Molecular Weight712.61 g/mol
Exact Mass712.22
IUPAC Nameethyl 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
SMILESCCOC(=O)CC1CCC(C(=O)N(C)c2ccc(OC(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC1
InChIInChI=1S/C32H33F9N2O6/c1-4-47-26(44)11-18-5-7-19(8-6-18)28(45)42(3)25-10-9-24(49-32(39,40)41)14-21(25)16-43-17(2)27(48-29(43)46)20-12-22(30(33,34)35)15-23(13-20)31(36,37)38/h9-10,12-15,17-19,27H,4-8,11,16H2,1-3H3/t17-,18?,19?,27-/m0/s1
InChIKeyRQJFRKCTWJQBLK-KFWAQGICSA-N
XLogP8.43
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.61
LogP ≤ 58.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 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]-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]-4-(trifluoromethoxy)phenyl]-methylcarbamoyl]cyclohexyl]acetic acid
CID 24896008
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-[[(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
ethyl N-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)carbamate
CID 24896353
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
(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 143505814
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 86603425
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87791818
4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 123356050
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
(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944677

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CC1CCC(C(=O)N(C)c2ccc(OC(F)(F)F)cc2CN2C(=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-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-methylcarbamoyl]cyclohexyl]acetate?
The InChIKey is RQJFRKCTWJQBLK-KFWAQGICSA-N. The full InChI is InChI=1S/C32H33F9N2O6/c1-4-47-26(44)11-18-5-7-19(8-6-18)28(45)42(3)25-10-9-24(49-32(39,40)41)14-21(25)16-43-17(2)27(48-29(43)46)20-12-22(30(33,34)35)15-23(13-20)31(36,37)38/h9-10,12-15,17-19,27H,4-8,11,16H2,1-3H3/t17-,18?,19?,27-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 712.61 g/mol, XLogP of 8.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24895964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).