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

C24H21Cl2F3N2O3 — CID 162337049

IUPACN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)c1ccc[nH+]c1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H20Cl2N2O.C2HF3O2/c1-15(26-22(27)18-3-2-12-25-14-18)21(17-6-10-20(24)11-7-17)13-16-4-8-19(23)9-5-16;3-2(4,5)1(6)7/h2-12,14-15,21H,13H2,1H3,(H,26,27);(H,6,7)/t15-,21+;/m1./s1
InChIKeyLOEQPADVVKRFHF-WSZABJOTSA-N
MW513.34 g/mol
LogP4.25
Rot. Bonds6

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

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (PubChem CID 162337049) has the molecular formula C24H21Cl2F3N2O3 and a molecular weight of 513.34 g/mol. Its IUPAC name is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.

Molecular Properties

Compound NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
PubChem CID162337049
Molecular FormulaC24H21Cl2F3N2O3
Molecular Weight513.34 g/mol
Exact Mass512.09
IUPAC NameN-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)c1ccc[nH+]c1)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C22H20Cl2N2O.C2HF3O2/c1-15(26-22(27)18-3-2-12-25-14-18)21(17-6-10-20(24)11-7-17)13-16-4-8-19(23)9-5-16;3-2(4,5)1(6)7/h2-12,14-15,21H,13H2,1H3,(H,26,27);(H,6,7)/t15-,21+;/m1./s1
InChIKeyLOEQPADVVKRFHF-WSZABJOTSA-N
XLogP4.25
TPSA83.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.34
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-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

Related Compounds

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-1-pyridin-1-ium-3-ylcyclopentane-1-carboxamide
CID 59789549
N-[(3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-phenylbenzamide
CID 142818762
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-3-(2H-tetrazol-1-ium-1-yl)pyridine-4-carboxamide;2,2,2-trifluoroacetate
CID 157121682
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-4-methylmorpholin-4-ium-2-carboxamide;2,2,2-trifluoroacetate
CID 160951026
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]propanamide;2,2,2-trifluoroacetate
CID 160834446
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
1-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)urea
CID 10173713
1-anilino-N-[3,4-bis(4-chlorophenyl)butan-2-yl]cyclopentane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 69206431
N-[3,4-bis(4-chlorophenyl)butan-2-yl]quinoline-4-carboxamide
CID 10288329
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-2-oxoimidazolidine-4-carboxamide
CID 10194383

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The IUPAC name of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate (CID 162337049) is N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate.
What is the SMILES notation for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The canonical SMILES for N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is C[C@@H](NC(=O)c1ccc[nH+]c1)[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]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
The InChIKey is LOEQPADVVKRFHF-WSZABJOTSA-N. The full InChI is InChI=1S/C22H20Cl2N2O.C2HF3O2/c1-15(26-22(27)18-3-2-12-25-14-18)21(17-6-10-20(24)11-7-17)13-16-4-8-19(23)9-5-16;3-2(4,5)1(6)7/h2-12,14-15,21H,13H2,1H3,(H,26,27);(H,6,7)/t15-,21+;/m1./s1.
What are the key properties of N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate?
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate has a molecular weight of 513.34 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 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]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate is sourced from PubChem (CID 162337049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).