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

C27H27F9N2O5 — CID 24896353

IUPACethyl 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
SMILESCCOC(=O)N(CC(C)C)c1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C27H27F9N2O5/c1-5-41-23(39)38(12-14(2)3)21-7-6-20(43-27(34,35)36)10-17(21)13-37-15(4)22(42-24(37)40)16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h6-11,14-15,22H,5,12-13H2,1-4H3/t15-,22-/m0/s1
InChIKeyFGMMNSVMSBKEHK-NYHFZMIOSA-N
MW630.50 g/mol
LogP8.32
Rot. Bonds8

About 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

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 (PubChem CID 24896353) has the molecular formula C27H27F9N2O5 and a molecular weight of 630.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID24896353
Molecular FormulaC27H27F9N2O5
Molecular Weight630.50 g/mol
Exact Mass630.18
IUPAC Nameethyl 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
SMILESCCOC(=O)N(CC(C)C)c1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C27H27F9N2O5/c1-5-41-23(39)38(12-14(2)3)21-7-6-20(43-27(34,35)36)10-17(21)13-37-15(4)22(42-24(37)40)16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h6-11,14-15,22H,5,12-13H2,1-4H3/t15-,22-/m0/s1
InChIKeyFGMMNSVMSBKEHK-NYHFZMIOSA-N
XLogP8.32
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.50
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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
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
(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
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
(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(ethylamino)-5-(trifluoromethoxy)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 143505814
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]-4-[1,2,3,4-tetrafluoro-3-(fluoromethyl)butan-2-yl]oxyphenyl]-methylcarbamoyl]cyclohexyl]acetate
CID 89347508
N-[2-[[(4S,5R)-5-[(1E,3E,5E)-3,5-bis(trifluoromethyl)hepta-1,3,5-trienyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethoxy)phenyl]-N-(2-methylpropyl)cyclobutanecarboxamide
CID 89347445
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
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 24896152

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)N(CC(C)C)c1ccc(OC(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is FGMMNSVMSBKEHK-NYHFZMIOSA-N. The full InChI is InChI=1S/C27H27F9N2O5/c1-5-41-23(39)38(12-14(2)3)21-7-6-20(43-27(34,35)36)10-17(21)13-37-15(4)22(42-24(37)40)16-8-18(25(28,29)30)11-19(9-16)26(31,32)33/h6-11,14-15,22H,5,12-13H2,1-4H3/t15-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 630.50 g/mol, XLogP of 8.32, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 24896353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).