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

C25H19F6NO3 — CID 129273416

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C25H19F6NO3/c1-14-22(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-23(34)32(14)21(33)10-9-16-7-4-6-15-5-2-3-8-20(15)16/h2-8,11-14,22H,9-10H2,1H3/t14-,22-/m0/s1
InChIKeyPETAQUUYHXOURF-FPTDNZKUSA-N
MW495.42 g/mol
LogP6.92
Rot. Bonds4

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one (PubChem CID 129273416) has the molecular formula C25H19F6NO3 and a molecular weight of 495.42 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one
PubChem CID129273416
Molecular FormulaC25H19F6NO3
Molecular Weight495.42 g/mol
Exact Mass495.13
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one
SMILESC[C@H]1[C@@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)OC(=O)N1C(=O)CCc1cccc2ccccc12
InChIInChI=1S/C25H19F6NO3/c1-14-22(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-23(34)32(14)21(33)10-9-16-7-4-6-15-5-2-3-8-20(15)16/h2-8,11-14,22H,9-10H2,1H3/t14-,22-/m0/s1
InChIKeyPETAQUUYHXOURF-FPTDNZKUSA-N
XLogP6.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.42
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one (CID 129273416) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-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)N1C(=O)CCc1cccc2ccccc12.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
The InChIKey is PETAQUUYHXOURF-FPTDNZKUSA-N. The full InChI is InChI=1S/C25H19F6NO3/c1-14-22(17-11-18(24(26,27)28)13-19(12-17)25(29,30)31)35-23(34)32(14)21(33)10-9-16-7-4-6-15-5-2-3-8-20(15)16/h2-8,11-14,22H,9-10H2,1H3/t14-,22-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one has a molecular weight of 495.42 g/mol, XLogP of 6.92, 4 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]-4-methyl-3-(3-naphthalen-1-ylpropanoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 129273416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).