4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid

C35H29F10NO4 — CID 90317171

IUPAC4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)C(=O)O)C(F)(F)F)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H29F10NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)50-31(49)46(17)16-21-15-32(2,3)9-8-24(21)18-5-7-28(36)26(12-18)25-6-4-19(30(47)48)13-27(25)35(43,44)45/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyZPOQGCOUNZOHRF-ADKRDUOOSA-N
MW717.60 g/mol
LogP9.20
Rot. Bonds6

About 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid

4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid (PubChem CID 90317171) has the molecular formula C35H29F10NO4 and a molecular weight of 717.60 g/mol. Its IUPAC name is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid
PubChem CID90317171
Molecular FormulaC35H29F10NO4
Molecular Weight717.60 g/mol
Exact Mass717.19
IUPAC Name4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid
SMILESC[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)C(=O)O)C(F)(F)F)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C35H29F10NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)50-31(49)46(17)16-21-15-32(2,3)9-8-24(21)18-5-7-28(36)26(12-18)25-6-4-19(30(47)48)13-27(25)35(43,44)45/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1
InChIKeyZPOQGCOUNZOHRF-ADKRDUOOSA-N
XLogP9.20
TPSA66.80 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity1270

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500717.60
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Analyze 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid with MolForge

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Related Compounds

2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010573
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 25010576
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
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-chloro-2-methyl-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-4-carboxylic acid
CID 57704777
2-[4-[4-fluoro-2-[[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenyl]phenyl]acetic acid
CID 57391226
2''-({(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl}methyl)-4'-methoxy-4''-(trifluoromethyl)-1,1':3',1''-terphenyl-2-carboxylic acid
CID 25010574
4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
CID 76900173
methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoate
CID 77105305
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]-3-methylbenzoic acid
CID 77105307
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluoro-4-methoxyphenyl]benzoic acid
CID 77105308
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoic acid
CID 77105309
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-methylbenzoic acid
CID 77105310

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid?
The IUPAC name of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid (CID 90317171) is 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid?
The canonical SMILES for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid is C[C@H]1[C@H](OC(=O)N1CC2=C(CCC(C2)(C)C)C3=CC(=C(C=C3)F)C4=C(C=C(C=C4)C(=O)O)C(F)(F)F)C5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid?
The InChIKey is ZPOQGCOUNZOHRF-ADKRDUOOSA-N. The full InChI is InChI=1S/C35H29F10NO4/c1-17-29(20-10-22(33(37,38)39)14-23(11-20)34(40,41)42)50-31(49)46(17)16-21-15-32(2,3)9-8-24(21)18-5-7-28(36)26(12-18)25-6-4-19(30(47)48)13-27(25)35(43,44)45/h4-7,10-14,17,29H,8-9,15-16H2,1-3H3,(H,47,48)/t17-,29-/m0/s1.
What are the key properties of 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid?
4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid has a molecular weight of 717.60 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]-3-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 90317171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).