(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C30H34F6N2O3 — CID 89052289

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C30H34F6N2O3/c1-17-26(18-11-20(29(31,32)33)13-21(12-18)30(34,35)36)41-27(39)38(17)16-19-15-28(2,3)10-9-23(19)24-14-22(37(4)5)7-8-25(24)40-6/h7-8,11-14,17,26H,9-10,15-16H2,1-6H3/t17-,26-/m0/s1
InChIKeyVWBOOPHIQIYQTI-QLXKLKPCSA-N
MW584.60 g/mol
LogP8.34
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 89052289) has the molecular formula C30H34F6N2O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID89052289
Molecular FormulaC30H34F6N2O3
Molecular Weight584.60 g/mol
Exact Mass584.25
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1ccc(N(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1
InChIInChI=1S/C30H34F6N2O3/c1-17-26(18-11-20(29(31,32)33)13-21(12-18)30(34,35)36)41-27(39)38(17)16-19-15-28(2,3)10-9-23(19)24-14-22(37(4)5)7-8-25(24)40-6/h7-8,11-14,17,26H,9-10,15-16H2,1-6H3/t17-,26-/m0/s1
InChIKeyVWBOOPHIQIYQTI-QLXKLKPCSA-N
XLogP8.34
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.60
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-3,4-bis(4-methoxyphenyl)-5-(3-phenylpropyl)-1,3-oxazolidin-2-one
CID 44455583
(5S)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 15034722
(5R)-5-[[4-(4-fluorophenyl)-4-hydroxypiperidin-1-yl]methyl]-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 44292278
2-Oxazolidinone, 5-(hydroxymethyl)-3-(4-((3-(trifluoromethyl)phenyl)methoxy)phenyl)-
CID 3049203
3-Phenyl-5-((2-(trifluoromethyl)phenoxy)methyl)oxazolidin-2-one
CID 46887459
(6S)-14-fluoro-9-[(2-methoxyphenyl)methyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(11),12,14-trien-3-one
CID 75529104
5-Benzyl-5-fluoro-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 132574281
5-Benzyl-5-fluoro-3-(4-methoxyphenyl)-4-methyl-1,3-oxazolidin-2-one
CID 141482635
5-Fluoro-3-(4-methoxyphenyl)-5-[(3-methylphenyl)methyl]-1,3-oxazolidin-2-one
CID 141482645
5-Fluoro-3-(4-methoxyphenyl)-5-(1-phenylethyl)-1,3-oxazolidin-2-one
CID 141482652
5-(4-Fluorophenyl)-4-(2-pyrrolidin-1-ylethoxy)-1-[4-(trifluoromethoxy)phenyl]pyridin-2-one
CID 73507655
3-Ethyl-7-[4-methyl-6-oxo-1-[4-(trifluoromethoxy)phenyl]pyridin-3-yl]-1,3-benzoxazol-2-one
CID 117880251

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 89052289) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1ccc(N(C)C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CC(C)(C)CC1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is VWBOOPHIQIYQTI-QLXKLKPCSA-N. The full InChI is InChI=1S/C30H34F6N2O3/c1-17-26(18-11-20(29(31,32)33)13-21(12-18)30(34,35)36)41-27(39)38(17)16-19-15-28(2,3)10-9-23(19)24-14-22(37(4)5)7-8-25(24)40-6/h7-8,11-14,17,26H,9-10,15-16H2,1-6H3/t17-,26-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 584.60 g/mol, XLogP of 8.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[5-(dimethylamino)-2-methoxyphenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89052289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).