N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide

C21H18ClF6NO — CID 134217882

IUPACN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)c1
InChIInChI=1S/C21H18ClF6NO/c1-13-8-16(10-17(22)9-13)18(21(26,27)28)7-6-14-2-4-15(5-3-14)12-29-19(30)11-20(23,24)25/h2-10,18H,11-12H2,1H3,(H,29,30)/b7-6+
InChIKeyKPMFQDMFRQRTNA-VOTSOKGWSA-N
MW449.82 g/mol
LogP6.58
Rot. Bonds6

About N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide

N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 134217882) has the molecular formula C21H18ClF6NO and a molecular weight of 449.82 g/mol. Its IUPAC name is N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID134217882
Molecular FormulaC21H18ClF6NO
Molecular Weight449.82 g/mol
Exact Mass449.10
IUPAC NameN-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(Cl)cc(C(/C=C/c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)c1
InChIInChI=1S/C21H18ClF6NO/c1-13-8-16(10-17(22)9-13)18(21(26,27)28)7-6-14-2-4-15(5-3-14)12-29-19(30)11-20(23,24)25/h2-10,18H,11-12H2,1H3,(H,29,30)/b7-6+
InChIKeyKPMFQDMFRQRTNA-VOTSOKGWSA-N
XLogP6.58
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.82
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

N-[[4-[(E)-3-(3-chloro-4-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylphenyl]methyl]-3,3,3-trifluoropropanamide
CID 134217806
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-2-formyl-N-methylbenzamide
CID 134217529
3,3,3-trifluoro-N-[[5-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-2-pyridinyl]methyl]propanamide
CID 129200850
N-benzyl-4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methylbenzamide
CID 134217596
5-[4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]phenyl]pentan-2-one
CID 144677630
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 134217705
N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118555559
4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]-2-methyl-N-[2-(2-methylhydrazinyl)-2-oxoethyl]benzamide
CID 134217732
[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]-2-(trifluoromethyl)phenyl]methanamine
CID 144677584
4-[(E)-3-(3,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]-N-(furan-3-ylmethyl)-2-methylbenzamide
CID 144653302
2-bromo-N-[(6-chloro-3-pyridinyl)methyl]-4-[(E)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-enyl]benzamide
CID 89309704
2-bromo-N-[(1R)-1-(3,3,3-trifluoropropanoylamino)ethyl]-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]benzamide
CID 118567413

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (CID 134217882) is N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is Cc1cc(Cl)cc(C(/C=C/c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)c1.
What is the InChIKey of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is KPMFQDMFRQRTNA-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H18ClF6NO/c1-13-8-16(10-17(22)9-13)18(21(26,27)28)7-6-14-2-4-15(5-3-14)12-29-19(30)11-20(23,24)25/h2-10,18H,11-12H2,1H3,(H,29,30)/b7-6+.
What are the key properties of N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 449.82 g/mol, XLogP of 6.58, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(E)-3-(3-chloro-5-methylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134217882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).