(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C28H21ClF9NO3 — CID 25230577

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOC(c1ccc(Cl)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/C28H21ClF9NO3/c1-14-23(16-9-19(27(33,34)35)12-20(10-16)28(36,37)38)42-25(40)39(14)13-17-11-18(26(30,31)32)5-8-22(17)24(41-2)15-3-6-21(29)7-4-15/h3-12,14,23-24H,13H2,1-2H3/t14-,23-,24?/m0/s1
InChIKeyKKONHFNCAKCTJM-ANNJDARFSA-N
MW625.92 g/mol
LogP9.21
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 25230577) has the molecular formula C28H21ClF9NO3 and a molecular weight of 625.92 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-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-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID25230577
Molecular FormulaC28H21ClF9NO3
Molecular Weight625.92 g/mol
Exact Mass625.11
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCOC(c1ccc(Cl)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/C28H21ClF9NO3/c1-14-23(16-9-19(27(33,34)35)12-20(10-16)28(36,37)38)42-25(40)39(14)13-17-11-18(26(30,31)32)5-8-22(17)24(41-2)15-3-6-21(29)7-4-15/h3-12,14,23-24H,13H2,1-2H3/t14-,23-,24?/m0/s1
InChIKeyKKONHFNCAKCTJM-ANNJDARFSA-N
XLogP9.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.92
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-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-chlorophenyl)-methoxymethyl]-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-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 25230577) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-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-chlorophenyl)-methoxymethyl]-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-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is COC(c1ccc(Cl)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-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is KKONHFNCAKCTJM-ANNJDARFSA-N. The full InChI is InChI=1S/C28H21ClF9NO3/c1-14-23(16-9-19(27(33,34)35)12-20(10-16)28(36,37)38)42-25(40)39(14)13-17-11-18(26(30,31)32)5-8-22(17)24(41-2)15-3-6-21(29)7-4-15/h3-12,14,23-24H,13H2,1-2H3/t14-,23-,24?/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(4-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 625.92 g/mol, XLogP of 9.21, 6 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-chlorophenyl)-methoxymethyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 25230577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).