N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

C22H23F6N3O4 — CID 44535791

IUPACN-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H22F3N3O2.C2HF3O2/c21-20(22,23)17-6-4-15(5-7-17)14-25-10-8-18(9-11-25)24-13-16-2-1-3-19(12-16)26(27)28;3-2(4,5)1(6)7/h1-7,12,18,24H,8-11,13-14H2;(H,6,7)
InChIKeyMBDAIUXEZBDVOF-UHFFFAOYSA-N
MW507.43 g/mol
LogP5.00
Rot. Bonds6

About N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid

N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44535791) has the molecular formula C22H23F6N3O4 and a molecular weight of 507.43 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44535791
Molecular FormulaC22H23F6N3O4
Molecular Weight507.43 g/mol
Exact Mass507.16
IUPAC NameN-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C20H22F3N3O2.C2HF3O2/c21-20(22,23)17-6-4-15(5-7-17)14-25-10-8-18(9-11-25)24-13-16-2-1-3-19(12-16)26(27)28;3-2(4,5)1(6)7/h1-7,12,18,24H,8-11,13-14H2;(H,6,7)
InChIKeyMBDAIUXEZBDVOF-UHFFFAOYSA-N
XLogP5.00
TPSA95.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.43
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid (CID 44535791) is N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is MBDAIUXEZBDVOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O2.C2HF3O2/c21-20(22,23)17-6-4-15(5-7-17)14-25-10-8-18(9-11-25)24-13-16-2-1-3-19(12-16)26(27)28;3-2(4,5)1(6)7/h1-7,12,18,24H,8-11,13-14H2;(H,6,7).
What are the key properties of N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid?
N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 507.43 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).