(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C29H33F6NO3 — CID 89198986

IUPAC(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOC(C)(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C29H33F6NO3/c1-17-12-19(14-23(13-17)29(33,34)35)25-18(2)36(26(37)39-25)16-20-15-22(28(30,31)32)10-11-24(20)27(3,38-4)21-8-6-5-7-9-21/h10-15,18,21,25H,5-9,16H2,1-4H3/t18-,25-,27?/m0/s1
InChIKeyFHZZEFKRXRRCLC-YZAZIPGMSA-N
MW557.58 g/mol
LogP8.56
Rot. Bonds6

About (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 89198986) has the molecular formula C29H33F6NO3 and a molecular weight of 557.58 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID89198986
Molecular FormulaC29H33F6NO3
Molecular Weight557.58 g/mol
Exact Mass557.24
IUPAC Name(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOC(C)(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C29H33F6NO3/c1-17-12-19(14-23(13-17)29(33,34)35)25-18(2)36(26(37)39-25)16-20-15-22(28(30,31)32)10-11-24(20)27(3,38-4)21-8-6-5-7-9-21/h10-15,18,21,25H,5-9,16H2,1-4H3/t18-,25-,27?/m0/s1
InChIKeyFHZZEFKRXRRCLC-YZAZIPGMSA-N
XLogP8.56
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.58
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

Anacetrapib
CID 11556427
CID 11592553
CID 11592553
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-5'-isopropyl-2'-methoxy-4-methylbiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11649992
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4'-fluoro-4,5'-diisopropyl-2'-methoxybiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11657340
2-[3-[2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 44205720
CID 53363996
CID 53363996
(4R,5S)-5-(3,5-bis(trifluoromethyl)phenyl)-3-((4'-fluoro-5'-isopropyl-2'-methoxy-4-(trifluoromethyl)biphenyl-2-yl)methyl)-4-methyloxazolidin-2-one
CID 124603198
(4S,5R)-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 53363910
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-ethyl-3-[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 53363998
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-(cyclopenten-1-yl)-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 57394194
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropyl)-1,3-oxazolidin-2-one
CID 137660313
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164628258

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 89198986) is (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COC(C)(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.
What is the InChIKey of (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is FHZZEFKRXRRCLC-YZAZIPGMSA-N. The full InChI is InChI=1S/C29H33F6NO3/c1-17-12-19(14-23(13-17)29(33,34)35)25-18(2)36(26(37)39-25)16-20-15-22(28(30,31)32)10-11-24(20)27(3,38-4)21-8-6-5-7-9-21/h10-15,18,21,25H,5-9,16H2,1-4H3/t18-,25-,27?/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 557.58 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89198986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).