N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide

C25H29ClF3NO — CID 134217880

IUPACN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1cc(C(/C=C/c2ccc(CNC(=O)C(C)(C)C)c(Cl)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C25H29ClF3NO/c1-15-11-20(12-16(2)17(15)3)21(25(27,28)29)10-8-18-7-9-19(22(26)13-18)14-30-23(31)24(4,5)6/h7-13,21H,14H2,1-6H3,(H,30,31)/b10-8+
InChIKeyJUNULYSCXKSRBN-CSKARUKUSA-N
MW451.96 g/mol
LogP7.29
Rot. Bonds5

About N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide

N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide (PubChem CID 134217880) has the molecular formula C25H29ClF3NO and a molecular weight of 451.96 g/mol. Its IUPAC name is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide
PubChem CID134217880
Molecular FormulaC25H29ClF3NO
Molecular Weight451.96 g/mol
Exact Mass451.19
IUPAC NameN-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide
SMILESCc1cc(C(/C=C/c2ccc(CNC(=O)C(C)(C)C)c(Cl)c2)C(F)(F)F)cc(C)c1C
InChIInChI=1S/C25H29ClF3NO/c1-15-11-20(12-16(2)17(15)3)21(25(27,28)29)10-8-18-7-9-19(22(26)13-18)14-30-23(31)24(4,5)6/h7-13,21H,14H2,1-6H3,(H,30,31)/b10-8+
InChIKeyJUNULYSCXKSRBN-CSKARUKUSA-N
XLogP7.29
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.96
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[2-[2-[3-chloro-4-[(3S,4S)-4-(3,4-difluorophenyl)piperidin-3-yl]phenyl]phenyl]ethyl]acetamide
CID 46931619
N-[(3-chlorophenyl)methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
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N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
CID 46890911
N-[(2-chlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 54782252
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134798064
1-[[2-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 134799788
1-[[3-(3-chloro-4-methylphenyl)phenyl]methyl]-N-(2,2-difluoroethyl)pyrrolidine-2-carboxamide
CID 134801799
N-[(2,5-dichlorophenyl)methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 162650656
1-[7-[2-chloro-4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one
CID 170736162
N-[1-[4-[2-[2-chloro-4-(trifluoromethyl)phenyl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66634807
N-(3-{[(2-Chlorobiphenyl-4-Yl)methyl]amino}propyl)acetamide
CID 122391188
3-[(3-Chloranyl-4-Phenyl-Phenyl)methylamino]propanamide
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Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide (CID 134217880) is N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide is Cc1cc(C(/C=C/c2ccc(CNC(=O)C(C)(C)C)c(Cl)c2)C(F)(F)F)cc(C)c1C.
What is the InChIKey of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide?
The InChIKey is JUNULYSCXKSRBN-CSKARUKUSA-N. The full InChI is InChI=1S/C25H29ClF3NO/c1-15-11-20(12-16(2)17(15)3)21(25(27,28)29)10-8-18-7-9-19(22(26)13-18)14-30-23(31)24(4,5)6/h7-13,21H,14H2,1-6H3,(H,30,31)/b10-8+.
What are the key properties of N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide?
N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide has a molecular weight of 451.96 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trimethylphenyl)but-1-enyl]phenyl]methyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134217880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).