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

C26H27F9N4O2 — CID 118869067

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCC1CC(Nc2ncc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CCN1
InChIInChI=1S/C26H27F9N4O2/c1-3-19-10-20(4-5-36-19)38-22-15(8-18(11-37-22)26(33,34)35)12-39-13(2)21(41-23(39)40)14-6-16(24(27,28)29)9-17(7-14)25(30,31)32/h6-9,11,13,19-21,36H,3-5,10,12H2,1-2H3,(H,37,38)/t13-,19?,20?,21-/m0/s1
InChIKeyDKSCAQVQLPMULT-DWEJAGOKSA-N
MW598.51 g/mol
LogP7.16
Rot. Bonds6

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 118869067) has the molecular formula C26H27F9N4O2 and a molecular weight of 598.51 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID118869067
Molecular FormulaC26H27F9N4O2
Molecular Weight598.51 g/mol
Exact Mass598.20
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCC1CC(Nc2ncc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CCN1
InChIInChI=1S/C26H27F9N4O2/c1-3-19-10-20(4-5-36-19)38-22-15(8-18(11-37-22)26(33,34)35)12-39-13(2)21(41-23(39)40)14-6-16(24(27,28)29)9-17(7-14)25(30,31)32/h6-9,11,13,19-21,36H,3-5,10,12H2,1-2H3,(H,37,38)/t13-,19?,20?,21-/m0/s1
InChIKeyDKSCAQVQLPMULT-DWEJAGOKSA-N
XLogP7.16
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(methylamino)-5-(trifluoromethyl)-3-pyridinyl]methyl]-1,3-oxazolidin-2-one
CID 144726314
(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
5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 123721540
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1H-pyrazol-4-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 118869052
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylcyclohexyl)amino]-5-(1-methyltetrazol-5-yl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 118869037
(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
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
(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)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[3-(cyclohexylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrazin-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 85472273
(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]-3-[[2-[1-(ethylamino)propyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 122501098

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 118869067) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]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-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCC1CC(Nc2ncc(C(F)(F)F)cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)CCN1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is DKSCAQVQLPMULT-DWEJAGOKSA-N. The full InChI is InChI=1S/C26H27F9N4O2/c1-3-19-10-20(4-5-36-19)38-22-15(8-18(11-37-22)26(33,34)35)12-39-13(2)21(41-23(39)40)14-6-16(24(27,28)29)9-17(7-14)25(30,31)32/h6-9,11,13,19-21,36H,3-5,10,12H2,1-2H3,(H,37,38)/t13-,19?,20?,21-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 598.51 g/mol, XLogP of 7.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-[(2-ethylpiperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 118869067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).