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

C20H24F3N5O4 — CID 69480892

IUPACN-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
SMILESCN(C[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H24F3N5O4/c1-19(13-27-11-17(28(29)30)24-18(27)32-19)12-25(2)14-7-9-26(10-8-14)15-3-5-16(6-4-15)31-20(21,22)23/h3-6,11,14H,7-10,12-13H2,1-2H3/t19-/m0/s1
InChIKeyRNXQBURUSKEQKC-IBGZPJMESA-N
MW455.44 g/mol
LogP3.44
Rot. Bonds6

About 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

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 (PubChem CID 69480892) has the molecular formula C20H24F3N5O4 and a molecular weight of 455.44 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]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine.

Molecular Properties

Compound NameN-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
PubChem CID69480892
Molecular FormulaC20H24F3N5O4
Molecular Weight455.44 g/mol
Exact Mass455.18
IUPAC NameN-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
SMILESCN(C[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H24F3N5O4/c1-19(13-27-11-17(28(29)30)24-18(27)32-19)12-25(2)14-7-9-26(10-8-14)15-3-5-16(6-4-15)31-20(21,22)23/h3-6,11,14H,7-10,12-13H2,1-2H3/t19-/m0/s1
InChIKeyRNXQBURUSKEQKC-IBGZPJMESA-N
XLogP3.44
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.44
LogP ≤ 53.44
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 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?
The IUPAC name of 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) is 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.
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]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
The canonical SMILES for 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 is CN(C[C@@]1(C)Cn2cc([N+](=O)[O-])nc2O1)C1CCN(c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is RNXQBURUSKEQKC-IBGZPJMESA-N. The full InChI is InChI=1S/C20H24F3N5O4/c1-19(13-27-11-17(28(29)30)24-18(27)32-19)12-25(2)14-7-9-26(10-8-14)15-3-5-16(6-4-15)31-20(21,22)23/h3-6,11,14H,7-10,12-13H2,1-2H3/t19-/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]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine?
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 has a molecular weight of 455.44 g/mol, XLogP of 3.44, 6 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]-1-[4-(trifluoromethoxy)phenyl]piperidin-4-amine is sourced from PubChem (CID 69480892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).