(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

C22H22F3NO3 — CID 102486711

IUPAC(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H](Cc2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-21(2)18(14-16-11-7-4-8-12-16)26(20(28)29-21)19(27)17(22(23,24)25)13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyPQCSYULZZNDLGN-ROUUACIJSA-N
MW405.42 g/mol
LogP4.78
Rot. Bonds5

About (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (PubChem CID 102486711) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
PubChem CID102486711
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)[C@H](Cc2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-21(2)18(14-16-11-7-4-8-12-16)26(20(28)29-21)19(27)17(22(23,24)25)13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1
InChIKeyPQCSYULZZNDLGN-ROUUACIJSA-N
XLogP4.78
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

2-Oxazolidinone, 3-(1-oxodecyl)-4-(phenylmethyl)-, (4S)-
CID 10496737
(4R)-4-methyl-3-(6-phenylhexanoyl)-1,3-oxazolidin-2-one
CID 132155630
1,1-Dimethylethyl (4S)-2,5-dioxo-4-(phenylmethyl)-3-oxazolidinecarboxylate
CID 10935183
(4S)-4-benzyl-3-(3,3,3-trifluoropropanoyl)-1,3-oxazolidin-2-one
CID 11616218
R62Tjm8EK3
CID 10915654
(R)-4-benzyl-3-((S)-4-(2,4-difluorophenyl)-2-(hydroxymethyl)pent-4-enoyl)oxazolidin-2-one
CID 10960394
(4R)-4-benzyl-3-[(2S,3R)-2-benzyl-3-fluoropent-4-enoyl]-1,3-oxazolidin-2-one
CID 11566827
(2S)a1a[(4S)a4aBenzyla2aoxoa1,3aoxazolidina3ayl]a2a methylpentanea1,3adione
CID 11822363
(4R)-4-benzyl-3-(4,4,4-trifluorobutanoyl)-1,3-oxazolidin-2-one
CID 24905500
(4R)-4-benzyl-3-[(2R)-4,4,4-trifluoro-2-methylbutanoyl]-1,3-oxazolidin-2-one
CID 24905501
(S)-3-((2S,3R)-2-azido-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl)-4-benzyloxazolidin-2-one
CID 25205013
(4S)-4-benzyl-3-[(3S)-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-1,3-oxazolidin-2-one
CID 42646468

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one (CID 102486711) is (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)[C@H](Cc2ccccc2)C(F)(F)F)[C@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
The InChIKey is PQCSYULZZNDLGN-ROUUACIJSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-21(2)18(14-16-11-7-4-8-12-16)26(20(28)29-21)19(27)17(22(23,24)25)13-15-9-5-3-6-10-15/h3-12,17-18H,13-14H2,1-2H3/t17-,18-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one has a molecular weight of 405.42 g/mol, XLogP of 4.78, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-benzyl-3,3,3-trifluoropropanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102486711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).