N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine

C22H28F3N5O4 — CID 69481325

IUPACN-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine
SMILESCN(CCN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)C[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C22H28F3N5O4/c1-21(15-29-13-19(30(31)32)26-20(29)34-21)14-27(2)11-12-28-9-7-18(8-10-28)33-17-5-3-16(4-6-17)22(23,24)25/h3-6,13,18H,7-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyJQSRFJZLJCXMDJ-NRFANRHFSA-N
MW483.49 g/mol
LogP3.44
Rot. Bonds8

About N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine

N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine (PubChem CID 69481325) has the molecular formula C22H28F3N5O4 and a molecular weight of 483.49 g/mol. Its IUPAC name is N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine.

Molecular Properties

Compound NameN-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine
PubChem CID69481325
Molecular FormulaC22H28F3N5O4
Molecular Weight483.49 g/mol
Exact Mass483.21
IUPAC NameN-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine
SMILESCN(CCN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)C[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1
InChIInChI=1S/C22H28F3N5O4/c1-21(15-29-13-19(30(31)32)26-20(29)34-21)14-27(2)11-12-28-9-7-18(8-10-28)33-17-5-3-16(4-6-17)22(23,24)25/h3-6,13,18H,7-12,14-15H2,1-2H3/t21-/m0/s1
InChIKeyJQSRFJZLJCXMDJ-NRFANRHFSA-N
XLogP3.44
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.49
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine with MolForge

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Related Compounds

2-methyl-6-nitro-2-[[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10094880
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine
CID 69480892
(2S)-2-methyl-6-nitro-2-[[4-[4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 11365299
(2R)-2-methyl-6-nitro-2-[[4-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 10006788
N-[2-chloro-4-(trifluoromethyl)phenyl]-1-[4-[[(2R)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methoxy]phenyl]piperidin-4-amine
CID 5278859
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-1-phenylmethanamine
CID 69481667
(2S)-2-methyl-6-nitro-2-[[4-[4-[[5-(trifluoromethyl)-1-benzofuran-2-yl]methyl]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 66886953
N-[[2-fluoro-4-(trifluoromethyl)phenyl]methyl]-N-methyl-1-[4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methoxy]phenyl]piperidin-4-amine
CID 67275512
4-[(2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperazin-2-one
CID 23081390
(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
(2R)-2-methyl-6-nitro-2-[[4-[[4-[2-[4-(trifluoromethoxy)phenoxy]ethoxy]piperidin-1-yl]methyl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
CID 53469646
2-methyl-2-[[4-[2-methyl-4-[5-(trifluoromethyl)-1-benzofuran-2-yl]piperidin-1-yl]phenoxy]methyl]-6-nitro-3H-imidazo[2,1-b][1,3]oxazole
CID 11432901

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine?
The IUPAC name of N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine (CID 69481325) is N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine.
What is the SMILES notation for N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine?
The canonical SMILES for N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine is CN(CCN1CCC(Oc2ccc(C(F)(F)F)cc2)CC1)C[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1.
What is the InChIKey of N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine?
The InChIKey is JQSRFJZLJCXMDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H28F3N5O4/c1-21(15-29-13-19(30(31)32)26-20(29)34-21)14-27(2)11-12-28-9-7-18(8-10-28)33-17-5-3-16(4-6-17)22(23,24)25/h3-6,13,18H,7-12,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine?
N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine has a molecular weight of 483.49 g/mol, XLogP of 3.44, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[[(2S)-2-methyl-6-nitro-3H-imidazo[2,1-b][1,3]oxazol-2-yl]methyl]-2-[4-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]ethanamine is sourced from PubChem (CID 69481325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).