N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

C25H29Cl2F3N2O3 — CID 160519472

IUPACN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)C1CC[NH+](C)CC1)[C@H](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)/t16-,22+;/m1./s1
InChIKeyXJYATKUVVMYIKX-DHIMAAOOSA-N
MW533.42 g/mol
LogP3.05
Rot. Bonds6

About N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (PubChem CID 160519472) has the molecular formula C25H29Cl2F3N2O3 and a molecular weight of 533.42 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
PubChem CID160519472
Molecular FormulaC25H29Cl2F3N2O3
Molecular Weight533.42 g/mol
Exact Mass532.15
IUPAC NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)C1CC[NH+](C)CC1)[C@H](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)/t16-,22+;/m1./s1
InChIKeyXJYATKUVVMYIKX-DHIMAAOOSA-N
XLogP3.05
TPSA73.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.42
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate (CID 160519472) is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is C[C@@H](NC(=O)C1CC[NH+](C)CC1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is XJYATKUVVMYIKX-DHIMAAOOSA-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)/t16-,22+;/m1./s1.
What are the key properties of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate?
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 533.42 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-methylpiperidin-1-ium-4-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 160519472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).