4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid

C28H25Cl4F3N4O4 — CID 158006208

IUPAC4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F.O=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O.C7H3Cl2NO.C2HF3O2/c20-17-5-4-16(11-18(17)21)23-19(25)24-8-6-14(7-9-24)15-3-1-2-13(10-15)12-22;8-6-2-1-5(10-4-11)3-7(6)9;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9,12,22H2,(H,23,25);1-3H;(H,6,7)
InChIKeyFEIBMNSTFDEOAO-UHFFFAOYSA-N
MW680.34 g/mol
LogP8.46
Rot. Bonds4

About 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid

4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid (PubChem CID 158006208) has the molecular formula C28H25Cl4F3N4O4 and a molecular weight of 680.34 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
PubChem CID158006208
Molecular FormulaC28H25Cl4F3N4O4
Molecular Weight680.34 g/mol
Exact Mass678.06
IUPAC Name4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F.O=C=Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C19H21Cl2N3O.C7H3Cl2NO.C2HF3O2/c20-17-5-4-16(11-18(17)21)23-19(25)24-8-6-14(7-9-24)15-3-1-2-13(10-15)12-22;8-6-2-1-5(10-4-11)3-7(6)9;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9,12,22H2,(H,23,25);1-3H;(H,6,7)
InChIKeyFEIBMNSTFDEOAO-UHFFFAOYSA-N
XLogP8.46
TPSA125.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.34
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid (CID 158006208) is 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid is NCc1cccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F.O=C=Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
The InChIKey is FEIBMNSTFDEOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.C7H3Cl2NO.C2HF3O2/c20-17-5-4-16(11-18(17)21)23-19(25)24-8-6-14(7-9-24)15-3-1-2-13(10-15)12-22;8-6-2-1-5(10-4-11)3-7(6)9;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9,12,22H2,(H,23,25);1-3H;(H,6,7).
What are the key properties of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid?
4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid has a molecular weight of 680.34 g/mol, XLogP of 8.46, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;1,2-dichloro-4-isocyanatobenzene;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 158006208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).