(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C27H28F3N5O4 — CID 11421386

IUPAC(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(C/C=C/c4ccc(C(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C27H28F3N5O4/c1-26(18-34-17-24(35(36)37)31-25(34)39-26)19-38-23-10-8-22(9-11-23)33-15-13-32(14-16-33)12-2-3-20-4-6-21(7-5-20)27(28,29)30/h2-11,17H,12-16,18-19H2,1H3/b3-2+/t26-/m1/s1
InChIKeyVUKHQGOCWIHKJU-DXPVHIICSA-N
MW543.55 g/mol
LogP4.88
Rot. Bonds8

About (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole

(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 11421386) has the molecular formula C27H28F3N5O4 and a molecular weight of 543.55 g/mol. Its IUPAC name is (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID11421386
Molecular FormulaC27H28F3N5O4
Molecular Weight543.55 g/mol
Exact Mass543.21
IUPAC Name(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(COc2ccc(N3CCN(C/C=C/c4ccc(C(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C27H28F3N5O4/c1-26(18-34-17-24(35(36)37)31-25(34)39-26)19-38-23-10-8-22(9-11-23)33-15-13-32(14-16-33)12-2-3-20-4-6-21(7-5-20)27(28,29)30/h2-11,17H,12-16,18-19H2,1H3/b3-2+/t26-/m1/s1
InChIKeyVUKHQGOCWIHKJU-DXPVHIICSA-N
XLogP4.88
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.55
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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 (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 11421386) is (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(COc2ccc(N3CCN(C/C=C/c4ccc(C(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is VUKHQGOCWIHKJU-DXPVHIICSA-N. The full InChI is InChI=1S/C27H28F3N5O4/c1-26(18-34-17-24(35(36)37)31-25(34)39-26)19-38-23-10-8-22(9-11-23)33-15-13-32(14-16-33)12-2-3-20-4-6-21(7-5-20)27(28,29)30/h2-11,17H,12-16,18-19H2,1H3/b3-2+/t26-/m1/s1.
What are the key properties of (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 543.55 g/mol, XLogP of 4.88, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 11421386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).