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

C27H29F4N5O4 — CID 67275512

IUPACN-[[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
SMILESCN(Cc1ccc(C(F)(F)F)cc1F)C1CCN(c2ccc(OCC3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1
InChIInChI=1S/C27H29F4N5O4/c1-26(16-35-15-24(36(37)38)32-25(35)40-26)17-39-22-7-5-21(6-8-22)34-11-9-20(10-12-34)33(2)14-18-3-4-19(13-23(18)28)27(29,30)31/h3-8,13,15,20H,9-12,14,16-17H2,1-2H3
InChIKeySKBHDICFPRAKGR-UHFFFAOYSA-N
MW563.55 g/mol
LogP5.28
Rot. Bonds8

About 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

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 (PubChem CID 67275512) has the molecular formula C27H29F4N5O4 and a molecular weight of 563.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID67275512
Molecular FormulaC27H29F4N5O4
Molecular Weight563.55 g/mol
Exact Mass563.22
IUPAC NameN-[[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
SMILESCN(Cc1ccc(C(F)(F)F)cc1F)C1CCN(c2ccc(OCC3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1
InChIInChI=1S/C27H29F4N5O4/c1-26(16-35-15-24(36(37)38)32-25(35)40-26)17-39-22-7-5-21(6-8-22)34-11-9-20(10-12-34)33(2)14-18-3-4-19(13-23(18)28)27(29,30)31/h3-8,13,15,20H,9-12,14,16-17H2,1-2H3
InChIKeySKBHDICFPRAKGR-UHFFFAOYSA-N
XLogP5.28
TPSA85.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.55
LogP ≤ 55.28
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-[[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1ccc(C(F)(F)F)cc1F)C1CCN(c2ccc(OCC3(C)Cn4cc([N+](=O)[O-])nc4O3)cc2)CC1.
What is the InChIKey of 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?
The InChIKey is SKBHDICFPRAKGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F4N5O4/c1-26(16-35-15-24(36(37)38)32-25(35)40-26)17-39-22-7-5-21(6-8-22)34-11-9-20(10-12-34)33(2)14-18-3-4-19(13-23(18)28)27(29,30)31/h3-8,13,15,20H,9-12,14,16-17H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 563.55 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67275512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).