(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C26H25F9N2O3 — CID 72944677

IUPAC(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C)[C@H]1CCOC1
InChIInChI=1S/C26H25F9N2O3/c1-3-36(20-6-7-39-13-20)21-5-4-17(24(27,28)29)10-16(21)12-37-14(2)22(40-23(37)38)15-8-18(25(30,31)32)11-19(9-15)26(33,34)35/h4-5,8-11,14,20,22H,3,6-7,12-13H2,1-2H3/t14-,20+,22+/m1/s1
InChIKeyPHMBSFXWRNIQJG-XDCJIHQESA-N
MW584.48 g/mol
LogP7.44
Rot. Bonds6

About (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 72944677) has the molecular formula C26H25F9N2O3 and a molecular weight of 584.48 g/mol. Its IUPAC name is (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID72944677
Molecular FormulaC26H25F9N2O3
Molecular Weight584.48 g/mol
Exact Mass584.17
IUPAC Name(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C)[C@H]1CCOC1
InChIInChI=1S/C26H25F9N2O3/c1-3-36(20-6-7-39-13-20)21-5-4-17(24(27,28)29)10-16(21)12-37-14(2)22(40-23(37)38)15-8-18(25(30,31)32)11-19(9-15)26(33,34)35/h4-5,8-11,14,20,22H,3,6-7,12-13H2,1-2H3/t14-,20+,22+/m1/s1
InChIKeyPHMBSFXWRNIQJG-XDCJIHQESA-N
XLogP7.44
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.48
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[2-ethyl-3-(oxolan-3-yl)butyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123333338
4-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-N-methyl-4-(trifluoromethyl)anilino]cyclohexane-1-carboxylic acid
CID 123356050
(4R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87542865
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(1-pyrrolidin-1-ylpropyl)-5-(trifluoromethyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 24896152
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl(piperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944978
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[5-(trifluoromethyl)-2-(2-trimethylsilylethynyl)phenyl]methyl]-1,3-oxazolidin-2-one
CID 162607211
(4S,5R)-3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 72944979
3-[[2-[(1-acetylpiperidin-4-yl)-ethylamino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 123588514
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 122501098
(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(1-cyclohexyl-1-methoxyethyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 143769452
(4S,5R)-3-[[5-(azetidin-1-yl)-2-[ethyl(oxan-4-yl)amino]-3-pyridinyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
CID 118880448
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-(1-propanoylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123261791

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 72944677) is (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN(c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@H]1C)[C@H]1CCOC1.
What is the InChIKey of (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is PHMBSFXWRNIQJG-XDCJIHQESA-N. The full InChI is InChI=1S/C26H25F9N2O3/c1-3-36(20-6-7-39-13-20)21-5-4-17(24(27,28)29)10-16(21)12-37-14(2)22(40-23(37)38)15-8-18(25(30,31)32)11-19(9-15)26(33,34)35/h4-5,8-11,14,20,22H,3,6-7,12-13H2,1-2H3/t14-,20+,22+/m1/s1.
What are the key properties of (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 584.48 g/mol, XLogP of 7.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[ethyl-[(3S)-oxolan-3-yl]amino]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 72944677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).