(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

C26H27F9N4O2 — CID 72944978

IUPAC(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
SMILESCCN(c1ncc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCNCC1
InChIInChI=1S/C26H27F9N4O2/c1-3-38(20-4-6-36-7-5-20)22-16(10-19(12-37-22)26(33,34)35)13-39-14(2)21(41-23(39)40)15-8-17(24(27,28)29)11-18(9-15)25(30,31)32/h8-12,14,20-21,36H,3-7,13H2,1-2H3/t14-,21-/m0/s1
InChIKeyZJQLEUWHJYJKNG-QKKBWIMNSA-N
MW598.51 g/mol
LogP6.80
Rot. Bonds6

About (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

(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 (PubChem CID 72944978) 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-[ethyl(piperidin-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-[ethyl(piperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID72944978
Molecular FormulaC26H27F9N4O2
Molecular Weight598.51 g/mol
Exact Mass598.20
IUPAC Name(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
SMILESCCN(c1ncc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCNCC1
InChIInChI=1S/C26H27F9N4O2/c1-3-38(20-4-6-36-7-5-20)22-16(10-19(12-37-22)26(33,34)35)13-39-14(2)21(41-23(39)40)15-8-17(24(27,28)29)11-18(9-15)25(30,31)32/h8-12,14,20-21,36H,3-7,13H2,1-2H3/t14-,21-/m0/s1
InChIKeyZJQLEUWHJYJKNG-QKKBWIMNSA-N
XLogP6.80
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.51
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCN(c1ncc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C)C1CCNCC1.
What is the InChIKey of (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?
The InChIKey is ZJQLEUWHJYJKNG-QKKBWIMNSA-N. The full InChI is InChI=1S/C26H27F9N4O2/c1-3-38(20-4-6-36-7-5-20)22-16(10-19(12-37-22)26(33,34)35)13-39-14(2)21(41-23(39)40)15-8-17(24(27,28)29)11-18(9-15)25(30,31)32/h8-12,14,20-21,36H,3-7,13H2,1-2H3/t14-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 598.51 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 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-[ethyl(piperidin-4-yl)amino]-5-(trifluoromethyl)-3-pyridinyl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 72944978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).