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

C25H25ClF3N5O4 — CID 5278859

About 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

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 (PubChem CID 5278859) has the molecular formula C25H25ClF3N5O4 and a molecular weight of 551.95 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 5278859
• Molecular Formula: C25H25ClF3N5O4
• Molecular Weight: 551.95 g/mol
• Exact Mass: 551.15
• IUPAC Name: 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
• SMILES: C[C@]1(COc2ccc(N3CCC(Nc4ccc(C(F)(F)F)cc4Cl)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
• InChI: InChI=1S/C25H25ClF3N5O4/c1-24(14-33-13-22(34(35)36)31-23(33)38-24)15-37-19-5-3-18(4-6-19)32-10-8-17(9-11-32)30-21-7-2-16(12-20(21)26)25(27,28)29/h2-7,12-13,17,30H,8-11,14-15H2,1H3/t24-/m1/s1
• InChIKey: LEAOSIKRYXABLS-XMMPIXPASA-N
• XLogP: 5.77
• TPSA: 94.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.95
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@]1(COc2ccc(N3CCC(Nc4ccc(C(F)(F)F)cc4Cl)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1.

What is the InChIKey of 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?

The InChIKey is LEAOSIKRYXABLS-XMMPIXPASA-N. The full InChI is InChI=1S/C25H25ClF3N5O4/c1-24(14-33-13-22(34(35)36)31-23(33)38-24)15-37-19-5-3-18(4-6-19)32-10-8-17(9-11-32)30-21-7-2-16(12-20(21)26)25(27,28)29/h2-7,12-13,17,30H,8-11,14-15H2,1H3/t24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 551.95 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 5278859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).