1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

C26H32ClF3N2O — CID 143704539

IUPAC1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(CCc2ccc(N)c(Cl)c2)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H32ClF3N2O/c1-25(2,3)24(33)32-13-12-20(16-32)18(10-8-17-9-11-23(31)22(27)14-17)15-19-6-4-5-7-21(19)26(28,29)30/h4-7,9,11,14,18,20H,8,10,12-13,15-16,31H2,1-3H3
InChIKeyFOBVVHCSZSIWEA-UHFFFAOYSA-N
MW481.00 g/mol
LogP6.63
Rot. Bonds6

About 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one

1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 143704539) has the molecular formula C26H32ClF3N2O and a molecular weight of 481.00 g/mol. Its IUPAC name is 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID143704539
Molecular FormulaC26H32ClF3N2O
Molecular Weight481.00 g/mol
Exact Mass480.22
IUPAC Name1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CCC(C(CCc2ccc(N)c(Cl)c2)Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C26H32ClF3N2O/c1-25(2,3)24(33)32-13-12-20(16-32)18(10-8-17-9-11-23(31)22(27)14-17)15-19-6-4-5-7-21(19)26(28,29)30/h4-7,9,11,14,18,20H,8,10,12-13,15-16,31H2,1-3H3
InChIKeyFOBVVHCSZSIWEA-UHFFFAOYSA-N
XLogP6.63
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.00
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

N-[2-chloro-5-(trifluoromethyl)phenyl]-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 3278427
N-[2-(4-aminophenyl)ethyl]-N-[(2-chlorophenyl)methyl]-2,2,2-trifluoroacetamide
CID 19353760
N-(3-chlorobenzyl)-N-(2-(4-aminophenyl)ethyl)trifluoroacetamide
CID 19696462
N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]cyclopropanecarboxamide
CID 53247697
N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
CID 53261931
N-[1-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]propanamide
CID 53261995
N-{4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]-2-methylbenzyl}acetamide
CID 66719869
N-[2-[4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]phenyl]ethyl]acetamide
CID 66802268
3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-2-one
CID 70205454
3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3-fluoro-4-methylphenyl)pyrrolidin-2-one
CID 70207130
3-[1-[[(Z)-3-(5-chloro-2-methylphenyl)hept-3-enyl]amino]ethenyl]-1-(3,4-difluorophenyl)pyrrolidin-2-one
CID 70209523
N-{2-chloro-4-[3-(3,5-dichlorophenyl)-3-(trifluoromethyl)pyrrolidin-1-yl]benzyl}acetamide
CID 86652388

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one (CID 143704539) is 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CCC(C(CCc2ccc(N)c(Cl)c2)Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is FOBVVHCSZSIWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClF3N2O/c1-25(2,3)24(33)32-13-12-20(16-32)18(10-8-17-9-11-23(31)22(27)14-17)15-19-6-4-5-7-21(19)26(28,29)30/h4-7,9,11,14,18,20H,8,10,12-13,15-16,31H2,1-3H3.
What are the key properties of 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 481.00 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(4-amino-3-chlorophenyl)-1-[2-(trifluoromethyl)phenyl]butan-2-yl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 143704539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).