(2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole

C25H26F3N5O3 — CID 10097539

IUPAC(2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCN(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C25H26F3N5O3/c1-24(17-32-15-22(33(34)35)29-23(32)36-24)16-31-12-10-30(11-13-31)14-18-2-4-19(5-3-18)20-6-8-21(9-7-20)25(26,27)28/h2-9,15H,10-14,16-17H2,1H3/t24-/m0/s1
InChIKeyVVIPVTJEVUGSRO-DEOSSOPVSA-N
MW501.51 g/mol
LogP4.45
Rot. Bonds6

About (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole

(2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole (PubChem CID 10097539) has the molecular formula C25H26F3N5O3 and a molecular weight of 501.51 g/mol. Its IUPAC name is (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole.

Molecular Properties

Compound Name(2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
PubChem CID10097539
Molecular FormulaC25H26F3N5O3
Molecular Weight501.51 g/mol
Exact Mass501.20
IUPAC Name(2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
SMILESC[C@]1(CN2CCN(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C25H26F3N5O3/c1-24(17-32-15-22(33(34)35)29-23(32)36-24)16-31-12-10-30(11-13-31)14-18-2-4-19(5-3-18)20-6-8-21(9-7-20)25(26,27)28/h2-9,15H,10-14,16-17H2,1H3/t24-/m0/s1
InChIKeyVVIPVTJEVUGSRO-DEOSSOPVSA-N
XLogP4.45
TPSA76.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.51
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The IUPAC name of (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole (CID 10097539) is (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-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-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The canonical SMILES for (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole is C[C@]1(CN2CCN(Cc3ccc(-c4ccc(C(F)(F)F)cc4)cc3)CC2)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
The InChIKey is VVIPVTJEVUGSRO-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H26F3N5O3/c1-24(17-32-15-22(33(34)35)29-23(32)36-24)16-31-12-10-30(11-13-31)14-18-2-4-19(5-3-18)20-6-8-21(9-7-20)25(26,27)28/h2-9,15H,10-14,16-17H2,1H3/t24-/m0/s1.
What are the key properties of (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole?
(2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole has a molecular weight of 501.51 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-6-nitro-2-[[4-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperazin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole is sourced from PubChem (CID 10097539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).