(2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C26H33F3N6O4 — CID 69483003

IUPAC(2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCC(N3CCN(C/C=C/c4ccc(OC(F)(F)F)cc4)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C26H33F3N6O4/c1-25(19-34-17-23(35(36)37)30-24(34)39-25)18-32-11-8-21(9-12-32)33-15-13-31(14-16-33)10-2-3-20-4-6-22(7-5-20)38-26(27,28)29/h2-7,17,21H,8-16,18-19H2,1H3/b3-2+/t25-/m0/s1
InChIKeyYWTAIWJBENVYJG-ZNOKPGKASA-N
MW550.58 g/mol
LogP3.64
Rot. Bonds8

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

(2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 69483003) has the molecular formula C26H33F3N6O4 and a molecular weight of 550.58 g/mol. Its IUPAC name is (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID69483003
Molecular FormulaC26H33F3N6O4
Molecular Weight550.58 g/mol
Exact Mass550.25
IUPAC Name(2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCC(N3CCN(C/C=C/c4ccc(OC(F)(F)F)cc4)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C26H33F3N6O4/c1-25(19-34-17-23(35(36)37)30-24(34)39-25)18-32-11-8-21(9-12-32)33-15-13-31(14-16-33)10-2-3-20-4-6-22(7-5-20)38-26(27,28)29/h2-7,17,21H,8-16,18-19H2,1H3/b3-2+/t25-/m0/s1
InChIKeyYWTAIWJBENVYJG-ZNOKPGKASA-N
XLogP3.64
TPSA89.14 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.58
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 69483003) is (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole.
What is the SMILES notation for (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2CCC(N3CCN(C/C=C/c4ccc(OC(F)(F)F)cc4)CC3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is YWTAIWJBENVYJG-ZNOKPGKASA-N. The full InChI is InChI=1S/C26H33F3N6O4/c1-25(19-34-17-23(35(36)37)30-24(34)39-25)18-32-11-8-21(9-12-32)33-15-13-31(14-16-33)10-2-3-20-4-6-22(7-5-20)38-26(27,28)29/h2-7,17,21H,8-16,18-19H2,1H3/b3-2+/t25-/m0/s1.
What are the key properties of (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 550.58 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-nitro-2-[[4-[4-[(E)-3-[4-(trifluoromethoxy)phenyl]prop-2-enyl]piperazin-1-yl]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 69483003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).