N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

C25H29Cl2F3N2O3 — CID 69207233

IUPACN-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)C1CCN(C)CC1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28Cl2N2O.C2HF3O2/c1-16(26-23(28)19-11-13-27(2)14-12-19)22(18-5-9-21(25)10-6-18)15-17-3-7-20(24)8-4-17;3-2(4,5)1(6)7/h3-10,16,19,22H,11-15H2,1-2H3,(H,26,28);(H,6,7)
InChIKeyXJYATKUVVMYIKX-UHFFFAOYSA-N
MW533.42 g/mol
LogP5.80
Rot. Bonds6

About N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid

N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 69207233) has the molecular formula C25H29Cl2F3N2O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69207233
Molecular FormulaC25H29Cl2F3N2O3
Molecular Weight533.42 g/mol
Exact Mass532.15
IUPAC NameN-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(NC(=O)C1CCN(C)CC1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H28Cl2N2O.C2HF3O2/c1-16(26-23(28)19-11-13-27(2)14-12-19)22(18-5-9-21(25)10-6-18)15-17-3-7-20(24)8-4-17;3-2(4,5)1(6)7/h3-10,16,19,22H,11-15H2,1-2H3,(H,26,28);(H,6,7)
InChIKeyXJYATKUVVMYIKX-UHFFFAOYSA-N
XLogP5.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.42
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758171
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758294
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(2-fluorophenyl)acetamide
CID 24758296
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-(3-fluorophenyl)acetamide
CID 24758517
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-2-phenylacetamide
CID 24758744
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24758745
N-(1-(4-(4-chlorophenyl)piperidin-1-yl)-3-methyl-1-oxobutan-2-yl)-2-phenylacetamide
CID 24758856
N-[1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-phenylpropanamide
CID 24759081
1-(4-((4-Chlorophenyl)(phenyl)methyl)piperazin-1-yl)-4-(isobutylamino)butan-1-one
CID 25221148
2-(4-chlorophenyl)-N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]acetamide
CID 57888832
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(4-fluorophenyl)propanamide
CID 57889883
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-fluorophenyl)propanamide
CID 57889975

Frequently Asked Questions

What is the IUPAC name of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid (CID 69207233) is N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is CC(NC(=O)C1CCN(C)CC1)C(Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is XJYATKUVVMYIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28Cl2N2O.C2HF3O2/c1-16(26-23(28)19-11-13-27(2)14-12-19)22(18-5-9-21(25)10-6-18)15-17-3-7-20(24)8-4-17;3-2(4,5)1(6)7/h3-10,16,19,22H,11-15H2,1-2H3,(H,26,28);(H,6,7).
What are the key properties of N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 533.42 g/mol, XLogP of 5.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69207233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).