N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

C21H21Cl2F3N4O5 — CID 44535905

IUPACN-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20Cl2N4O3.C2HF3O2/c20-17-5-4-15(11-18(17)21)23-19(26)24-8-6-14(7-9-24)22-12-13-2-1-3-16(10-13)25(27)28;3-2(4,5)1(6)7/h1-5,10-11,14,22H,6-9,12H2,(H,23,26);(H,6,7)
InChIKeyJFEIWLQVLJJPDP-UHFFFAOYSA-N
MW537.32 g/mol
LogP5.32
Rot. Bonds5

About N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid

N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 44535905) has the molecular formula C21H21Cl2F3N4O5 and a molecular weight of 537.32 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID44535905
Molecular FormulaC21H21Cl2F3N4O5
Molecular Weight537.32 g/mol
Exact Mass536.08
IUPAC NameN-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20Cl2N4O3.C2HF3O2/c20-17-5-4-15(11-18(17)21)23-19(26)24-8-6-14(7-9-24)22-12-13-2-1-3-16(10-13)25(27)28;3-2(4,5)1(6)7/h1-5,10-11,14,22H,6-9,12H2,(H,23,26);(H,6,7)
InChIKeyJFEIWLQVLJJPDP-UHFFFAOYSA-N
XLogP5.32
TPSA124.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.32
LogP ≤ 55.32
H-Bond Donors ≤ 53
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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Related Compounds

2-[3-(3,4-Dichloro-phenyl)-1-(2-nitro-benzyl)-ureido]-N-hydroxy-propionamide
CID 44312030
N-(3,4-dichlorophenyl)-4-[5-[[(E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoyl]amino]pentyl]piperazine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44529221
1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44535783
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine;2,2,2-trifluoroacetic acid
CID 44535795
N-(3,4-dichlorophenyl)-4-[[(3-nitrophenyl)methylamino]methyl]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44535909
2-[3-(3,4-Dichloro-phenyl)-1-(2-nitro-benzyl)-ureido]-propionic acid
CID 44312542
2-[3-(3,4-Dichloro-phenyl)-1-(4-nitro-benzyl)-ureido]-propionic acid
CID 44364475
N-(3,4-dichlorophenyl)-4-[2-nitro-4-(trifluoromethyl)phenyl]piperazine-1-carboxamide
CID 5156520
2-[3-(3,4-Dichloro-phenyl)-1-(4-nitro-benzyl)-ureido]-N-hydroxy-propionamide
CID 44364567
4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 10117351
1-Benzyl-1-[3-(4-benzylpiperidin-1-yl)propyl]-3-(3,4-dichlorophenyl)urea;2,2,2-trifluoroacetic acid
CID 22676701
1-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-3-[4-[4-nitro-3-(trifluoromethyl)anilino]piperidin-1-yl]propane-1,3-dione
CID 58576192

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 44535905) is N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCC(NCc2cccc([N+](=O)[O-])c2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is JFEIWLQVLJJPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O3.C2HF3O2/c20-17-5-4-15(11-18(17)21)23-19(26)24-8-6-14(7-9-24)22-12-13-2-1-3-16(10-13)25(27)28;3-2(4,5)1(6)7/h1-5,10-11,14,22H,6-9,12H2,(H,23,26);(H,6,7).
What are the key properties of N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.32 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-4-[(3-nitrophenyl)methylamino]piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44535905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).