ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride

C29H23Cl2F9N2O3 — CID 87255945

IUPACethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C29H22ClF9N2O3.ClH/c1-3-43-25(40)15-4-7-23(30)22(11-15)21-6-5-18(27(31,32)33)10-17(21)13-41-14(2)24(44-26(41)42)16-8-19(28(34,35)36)12-20(9-16)29(37,38)39;/h4-12,14,24,40H,3,13H2,1-2H3;1H/b40-25-;/t14-,24-;/m0./s1
InChIKeyOMBNDWQQACDQOM-WTGDEPRXSA-N
MW689.40 g/mol
LogP9.93
Rot. Bonds6

About ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride

ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride (PubChem CID 87255945) has the molecular formula C29H23Cl2F9N2O3 and a molecular weight of 689.40 g/mol. Its IUPAC name is ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride
PubChem CID87255945
Molecular FormulaC29H23Cl2F9N2O3
Molecular Weight689.40 g/mol
Exact Mass688.09
IUPAC Nameethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride
SMILESCl.[H]/N=C(\OCC)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C29H22ClF9N2O3.ClH/c1-3-43-25(40)15-4-7-23(30)22(11-15)21-6-5-18(27(31,32)33)10-17(21)13-41-14(2)24(44-26(41)42)16-8-19(28(34,35)36)12-20(9-16)29(37,38)39;/h4-12,14,24,40H,3,13H2,1-2H3;1H/b40-25-;/t14-,24-;/m0./s1
InChIKeyOMBNDWQQACDQOM-WTGDEPRXSA-N
XLogP9.93
TPSA62.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.40
LogP ≤ 59.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride with MolForge

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Related Compounds

3-[[5-amino-2-(2-chloro-5-propan-2-ylphenyl)phenyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 73014766
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-2-chloro-4-methoxyphenoxy]butanamide;ethane
CID 145448146
(4R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87542865
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-hydroxy-5-(2-methylphenyl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 25008128
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-methylsulfanylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 73061609
(4S,5R)-3-[[2-(3-chloro-6-propan-2-yl-2-pyridinyl)-5-(trifluoromethyl)phenyl]methyl]-5-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 58604035
methyl 4-[2-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]-3-methylbenzoate
CID 86630553
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one;methane
CID 161497090
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(2-fluorophenyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164627393
ethyl 2-[4-ethoxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66892229
3-chloro-4-[4-methoxy-3-[4-methyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]benzoic acid
CID 58355999
amino 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]-3-methylbenzenesulfinate
CID 25008991

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride?
The IUPAC name of ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride (CID 87255945) is ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride.
What is the SMILES notation for ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride?
The canonical SMILES for ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride is Cl.[H]/N=C(\OCC)c1ccc(Cl)c(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride?
The InChIKey is OMBNDWQQACDQOM-WTGDEPRXSA-N. The full InChI is InChI=1S/C29H22ClF9N2O3.ClH/c1-3-43-25(40)15-4-7-23(30)22(11-15)21-6-5-18(27(31,32)33)10-17(21)13-41-14(2)24(44-26(41)42)16-8-19(28(34,35)36)12-20(9-16)29(37,38)39;/h4-12,14,24,40H,3,13H2,1-2H3;1H/b40-25-;/t14-,24-;/m0./s1.
What are the key properties of ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride?
ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride has a molecular weight of 689.40 g/mol, XLogP of 9.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorobenzenecarboximidate;hydrochloride is sourced from PubChem (CID 87255945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).