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

C25H25F6N3O4 — CID 24896058

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)C1
InChIInChI=1S/C25H25F6N3O4/c1-14-4-3-7-32(12-14)21-6-5-20(34(36)37)10-17(21)13-33-15(2)22(38-23(33)35)16-8-18(24(26,27)28)11-19(9-16)25(29,30)31/h5-6,8-11,14-15,22H,3-4,7,12-13H2,1-2H3/t14?,15-,22-/m0/s1
InChIKeyORTYFTHLBLEDMI-YBMQUEDMSA-N
MW545.48 g/mol
LogP6.95
Rot. Bonds5

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

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one (PubChem CID 24896058) has the molecular formula C25H25F6N3O4 and a molecular weight of 545.48 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one
PubChem CID24896058
Molecular FormulaC25H25F6N3O4
Molecular Weight545.48 g/mol
Exact Mass545.17
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one
SMILESCC1CCCN(c2ccc([N+](=O)[O-])cc2CN2C(=O)O[C@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@@H]2C)C1
InChIInChI=1S/C25H25F6N3O4/c1-14-4-3-7-32(12-14)21-6-5-20(34(36)37)10-17(21)13-33-15(2)22(38-23(33)35)16-8-18(24(26,27)28)11-19(9-16)25(29,30)31/h5-6,8-11,14-15,22H,3-4,7,12-13H2,1-2H3/t14?,15-,22-/m0/s1
InChIKeyORTYFTHLBLEDMI-YBMQUEDMSA-N
XLogP6.95
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.48
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one (CID 24896058) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one is CC1CCCN(c2ccc([N+](=O)[O-])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]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one?
The InChIKey is ORTYFTHLBLEDMI-YBMQUEDMSA-N. The full InChI is InChI=1S/C25H25F6N3O4/c1-14-4-3-7-32(12-14)21-6-5-20(34(36)37)10-17(21)13-33-15(2)22(38-23(33)35)16-8-18(24(26,27)28)11-19(9-16)25(29,30)31/h5-6,8-11,14-15,22H,3-4,7,12-13H2,1-2H3/t14?,15-,22-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one has a molecular weight of 545.48 g/mol, XLogP of 6.95, 5 rotatable bonds, 0 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]-4-methyl-3-[[2-(3-methylpiperidin-1-yl)-5-nitrophenyl]methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 24896058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).