(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

C31H28ClF6NO2 — CID 11527223

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(Cl)c(-c2ccc(C3CC3)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C31H28ClF6NO2/c1-16(2)19-7-9-27(32)26(13-19)25-8-6-20(18-4-5-18)10-22(25)15-39-17(3)28(41-29(39)40)21-11-23(30(33,34)35)14-24(12-21)31(36,37)38/h6-14,16-18,28H,4-5,15H2,1-3H3/t17-,28-/m0/s1
InChIKeySKQZRVONSLASFN-HPGBDJQBSA-N
MW596.01 g/mol
LogP10.13
Rot. Bonds6

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 11527223) has the molecular formula C31H28ClF6NO2 and a molecular weight of 596.01 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID11527223
Molecular FormulaC31H28ClF6NO2
Molecular Weight596.01 g/mol
Exact Mass595.17
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCC(C)c1ccc(Cl)c(-c2ccc(C3CC3)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1
InChIInChI=1S/C31H28ClF6NO2/c1-16(2)19-7-9-27(32)26(13-19)25-8-6-20(18-4-5-18)10-22(25)15-39-17(3)28(41-29(39)40)21-11-23(30(33,34)35)14-24(12-21)31(36,37)38/h6-14,16-18,28H,4-5,15H2,1-3H3/t17-,28-/m0/s1
InChIKeySKQZRVONSLASFN-HPGBDJQBSA-N
XLogP10.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.01
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 164628258
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-chloro-2-fluorophenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525550
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(2-chlorophenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 89522516
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(5-chloro-2-methylphenyl)-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 71525643
(1R,5S,7aS)-1-[3,5-bis(trifluoromethyl)phenyl]-5-[2-chloro-5-(trifluoromethyl)phenyl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-3-one
CID 162413445
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[(4-bromo-2'-chloro-5'-isopropylbiphenyl-2-yl)methyl]-4-methyl-1,3-oxazolidin-2-one
CID 11556418
(4S,5R)-3-[(4-amino-2'-chloro-5'-isopropylbiphenyl-2-yl)methyl]-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazolidin-2-one
CID 11570489
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[4'-fluoro-3'-isopropenyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11578027
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3'-chloro-4'-fluoro-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11592442
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[3'-isopropyl-4-(trifluoromethyl)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11657206
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-{[2'-chloro-4'-fluoro-5'-isopropyl-4-(methylthio)biphenyl-2-yl]methyl}-4-methyl-1,3-oxazolidin-2-one
CID 11685920
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[2-{[cyclobutyl(ethyl)amino]methyl}-5-(trifluoromethyl)benzyl]-4-methyl-1,3-oxazolidin-2-one
CID 16658871

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 11527223) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CC(C)c1ccc(Cl)c(-c2ccc(C3CC3)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)c1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is SKQZRVONSLASFN-HPGBDJQBSA-N. The full InChI is InChI=1S/C31H28ClF6NO2/c1-16(2)19-7-9-27(32)26(13-19)25-8-6-20(18-4-5-18)10-22(25)15-39-17(3)28(41-29(39)40)21-11-23(30(33,34)35)14-24(12-21)31(36,37)38/h6-14,16-18,28H,4-5,15H2,1-3H3/t17-,28-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 596.01 g/mol, XLogP of 10.13, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-chloro-5-propan-2-ylphenyl)-5-cyclopropylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11527223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).