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

C30H25F10NO3 — CID 59818351

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILES[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F)C([2H])([2H])[2H]
InChIInChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1/i1D3,2D3,14D
InChIKeyMZZLGJHLQGUVPN-QCXOLOOLSA-N
MW644.56 g/mol
LogP9.76
Rot. Bonds8

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 59818351) has the molecular formula C30H25F10NO3 and a molecular weight of 644.56 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID59818351
Molecular FormulaC30H25F10NO3
Molecular Weight644.56 g/mol
Exact Mass644.21
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILES[2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F)C([2H])([2H])[2H]
InChIInChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1/i1D3,2D3,14D
InChIKeyMZZLGJHLQGUVPN-QCXOLOOLSA-N
XLogP9.76
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.56
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]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-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 59818351) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is [2H]C([2H])([2H])C([2H])(c1cc(-c2ccc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c(OC)cc1F)C([2H])([2H])[2H].
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is MZZLGJHLQGUVPN-QCXOLOOLSA-N. The full InChI is InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1/i1D3,2D3,14D.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 644.56 g/mol, XLogP of 9.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-5-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 59818351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).