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

C27H30Cl2F3N2O3- — CID 160834446

IUPAC3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]propanamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)CCN1CC2CCC1C2)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30Cl2N2O.C2HF3O2/c1-17(28-25(30)12-13-29-16-19-4-11-23(29)14-19)24(20-5-9-22(27)10-6-20)15-18-2-7-21(26)8-3-18;3-2(4,5)1(6)7/h2-3,5-10,17,19,23-24H,4,11-16H2,1H3,(H,28,30);(H,6,7)/p-1/t17-,19?,23?,24+;/m1./s1
InChIKeyHGHALEHOZBZYMB-KDKNQHEKSA-M
MW558.45 g/mol
LogP5.00
Rot. Bonds8

About 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

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 (PubChem CID 160834446) has the molecular formula C27H30Cl2F3N2O3- and a molecular weight of 558.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]propanamide;2,2,2-trifluoroacetate
PubChem CID160834446
Molecular FormulaC27H30Cl2F3N2O3-
Molecular Weight558.45 g/mol
Exact Mass557.16
IUPAC Name3-(2-azabicyclo[2.2.1]heptan-2-yl)-N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]propanamide;2,2,2-trifluoroacetate
SMILESC[C@@H](NC(=O)CCN1CC2CCC1C2)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F
InChIInChI=1S/C25H30Cl2N2O.C2HF3O2/c1-17(28-25(30)12-13-29-16-19-4-11-23(29)14-19)24(20-5-9-22(27)10-6-20)15-18-2-7-21(26)8-3-18;3-2(4,5)1(6)7/h2-3,5-10,17,19,23-24H,4,11-16H2,1H3,(H,28,30);(H,6,7)/p-1/t17-,19?,23?,24+;/m1./s1
InChIKeyHGHALEHOZBZYMB-KDKNQHEKSA-M
XLogP5.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.45
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]pyridin-1-ium-3-carboxamide;2,2,2-trifluoroacetate
CID 162337049
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-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]propanamide
CID 10152547
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-methylbutanamide
CID 10237327
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-3-(4-chlorophenyl)-2-methylpropanamide
CID 22270527
N-[3,4-bis(4-chlorophenyl)butan-2-yl]-1-(2,2-dimethylpropanoyl)pyrrolidine-3-carboxamide
CID 10195542
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-[3,4-bis(4-chlorophenyl)butan-2-yl]-5-(2-methylphenyl)-5-oxopentanamide
CID 23404775
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]-2-oxoimidazolidine-4-carboxamide
CID 10194383
N-[(2R,3R)-3,4-bis(4-chlorophenyl)butan-2-yl]-2-(3,5-dimethyl-1,2,4-triazol-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](NC(=O)CCN1CC2CCC1C2)[C@H](Cc1ccc(Cl)cc1)c1ccc(Cl)cc1.O=C([O-])C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is HGHALEHOZBZYMB-KDKNQHEKSA-M. The full InChI is InChI=1S/C25H30Cl2N2O.C2HF3O2/c1-17(28-25(30)12-13-29-16-19-4-11-23(29)14-19)24(20-5-9-22(27)10-6-20)15-18-2-7-21(26)8-3-18;3-2(4,5)1(6)7/h2-3,5-10,17,19,23-24H,4,11-16H2,1H3,(H,28,30);(H,6,7)/p-1/t17-,19?,23?,24+;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 558.45 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160834446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).