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

C39H36F10N2O4 — CID 90327832

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(c2cc(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)ccc2F)CCC(C)(C)C1
InChIInChI=1S/C39H36F10N2O4/c1-21-33(24-14-26(37(41,42)43)18-27(15-24)38(44,45)46)55-35(53)51(21)20-25-19-36(2,3)9-8-28(25)30-16-22(5-7-32(30)40)29-6-4-23(17-31(29)39(47,48)49)34(52)50-10-12-54-13-11-50/h4-7,14-18,21,33H,8-13,19-20H2,1-3H3/t21-,33-/m0/s1
InChIKeyFGGQQZMWSCIGKQ-VTLMBFNKSA-N
MW786.71 g/mol
LogP10.57
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 90327832) has the molecular formula C39H36F10N2O4 and a molecular weight of 786.71 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-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-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID90327832
Molecular FormulaC39H36F10N2O4
Molecular Weight786.71 g/mol
Exact Mass786.25
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(c2cc(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)ccc2F)CCC(C)(C)C1
InChIInChI=1S/C39H36F10N2O4/c1-21-33(24-14-26(37(41,42)43)18-27(15-24)38(44,45)46)55-35(53)51(21)20-25-19-36(2,3)9-8-28(25)30-16-22(5-7-32(30)40)29-6-4-23(17-31(29)39(47,48)49)34(52)50-10-12-54-13-11-50/h4-7,14-18,21,33H,8-13,19-20H2,1-3H3/t21-,33-/m0/s1
InChIKeyFGGQQZMWSCIGKQ-VTLMBFNKSA-N
XLogP10.57
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.71
LogP ≤ 510.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-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-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 90327832) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-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-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-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-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is C[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1CC1=C(c2cc(-c3ccc(C(=O)N4CCOCC4)cc3C(F)(F)F)ccc2F)CCC(C)(C)C1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is FGGQQZMWSCIGKQ-VTLMBFNKSA-N. The full InChI is InChI=1S/C39H36F10N2O4/c1-21-33(24-14-26(37(41,42)43)18-27(15-24)38(44,45)46)55-35(53)51(21)20-25-19-36(2,3)9-8-28(25)30-16-22(5-7-32(30)40)29-6-4-23(17-31(29)39(47,48)49)34(52)50-10-12-54-13-11-50/h4-7,14-18,21,33H,8-13,19-20H2,1-3H3/t21-,33-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 786.71 g/mol, XLogP of 10.57, 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-[2-fluoro-5-[4-(morpholine-4-carbonyl)-2-(trifluoromethyl)phenyl]phenyl]-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90327832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).