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

C21H22Cl2F3N3O3 — CID 10117351

IUPAC4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21Cl2N3O.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;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9,12,22H2,(H,23,25);(H,6,7)
InChIKeyHHKGATDJOAYQSW-UHFFFAOYSA-N
MW492.33 g/mol
LogP5.50
Rot. Bonds3

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

4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 10117351) has the molecular formula C21H22Cl2F3N3O3 and a molecular weight of 492.33 g/mol. Its IUPAC name is 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID10117351
Molecular FormulaC21H22Cl2F3N3O3
Molecular Weight492.33 g/mol
Exact Mass491.10
IUPAC Name4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid
SMILESNCc1cccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H21Cl2N3O.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;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9,12,22H2,(H,23,25);(H,6,7)
InChIKeyHHKGATDJOAYQSW-UHFFFAOYSA-N
XLogP5.50
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.33
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid (CID 10117351) is 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is NCc1cccc(C2CCN(C(=O)Nc3ccc(Cl)c(Cl)c3)CC2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is HHKGATDJOAYQSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O.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;3-2(4,5)1(6)7/h1-5,10-11,14H,6-9,12,22H2,(H,23,25);(H,6,7).
What are the key properties of 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid?
4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.33 g/mol, XLogP of 5.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)phenyl]-N-(3,4-dichlorophenyl)piperidine-1-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 10117351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).