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

C31H25F10NO5 — CID 11621707

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C2(C)OCCO2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H25F10NO5/c1-15-26(16-8-19(30(36,37)38)11-20(9-16)31(39,40)41)47-27(43)42(15)14-17-10-18(29(33,34)35)4-5-21(17)22-12-23(24(32)13-25(22)44-3)28(2)45-6-7-46-28/h4-5,8-13,15,26H,6-7,14H2,1-3H3/t15-,26-/m0/s1
InChIKeyGRDLKITXVYMYRF-HAWMADMCSA-N
MW681.52 g/mol
LogP8.86
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11621707) has the molecular formula C31H25F10NO5 and a molecular weight of 681.52 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-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-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11621707
Molecular FormulaC31H25F10NO5
Molecular Weight681.52 g/mol
Exact Mass681.16
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C2(C)OCCO2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIInChI=1S/C31H25F10NO5/c1-15-26(16-8-19(30(36,37)38)11-20(9-16)31(39,40)41)47-27(43)42(15)14-17-10-18(29(33,34)35)4-5-21(17)22-12-23(24(32)13-25(22)44-3)28(2)45-6-7-46-28/h4-5,8-13,15,26H,6-7,14H2,1-3H3/t15-,26-/m0/s1
InChIKeyGRDLKITXVYMYRF-HAWMADMCSA-N
XLogP8.86
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.52
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-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-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-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-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11621707) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-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-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-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-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C2(C)OCCO2)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is GRDLKITXVYMYRF-HAWMADMCSA-N. The full InChI is InChI=1S/C31H25F10NO5/c1-15-26(16-8-19(30(36,37)38)11-20(9-16)31(39,40)41)47-27(43)42(15)14-17-10-18(29(33,34)35)4-5-21(17)22-12-23(24(32)13-25(22)44-3)28(2)45-6-7-46-28/h4-5,8-13,15,26H,6-7,14H2,1-3H3/t15-,26-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 681.52 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[4-fluoro-2-methoxy-5-(2-methyl-1,3-dioxolan-2-yl)phenyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11621707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).