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

C22H20ClF6NO — CID 134225427

IUPACN-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(C(/C=C\c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C22H20ClF6NO/c1-13-9-17(10-19(23)14(13)2)18(22(27,28)29)8-7-15-3-5-16(6-4-15)12-30-20(31)11-21(24,25)26/h3-10,18H,11-12H2,1-2H3,(H,30,31)/b8-7-
InChIKeyHSZIGHOMLYVWJN-FPLPWBNLSA-N
MW463.85 g/mol
LogP6.88
Rot. Bonds6

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

N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (PubChem CID 134225427) has the molecular formula C22H20ClF6NO and a molecular weight of 463.85 g/mol. Its IUPAC name is N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.

Molecular Properties

Compound NameN-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
PubChem CID134225427
Molecular FormulaC22H20ClF6NO
Molecular Weight463.85 g/mol
Exact Mass463.11
IUPAC NameN-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide
SMILESCc1cc(C(/C=C\c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)cc(Cl)c1C
InChIInChI=1S/C22H20ClF6NO/c1-13-9-17(10-19(23)14(13)2)18(22(27,28)29)8-7-15-3-5-16(6-4-15)12-30-20(31)11-21(24,25)26/h3-10,18H,11-12H2,1-2H3,(H,30,31)/b8-7-
InChIKeyHSZIGHOMLYVWJN-FPLPWBNLSA-N
XLogP6.88
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.85
LogP ≤ 56.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide with MolForge

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Related Compounds

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N-[[2-(3-chlorophenyl)phenyl]methyl]-N-(piperidin-4-ylmethyl)acetamide
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N-[[2-(3-chlorophenyl)phenyl]methyl]piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The IUPAC name of N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide (CID 134225427) is N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide.
What is the SMILES notation for N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The canonical SMILES for N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is Cc1cc(C(/C=C\c2ccc(CNC(=O)CC(F)(F)F)cc2)C(F)(F)F)cc(Cl)c1C.
What is the InChIKey of N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
The InChIKey is HSZIGHOMLYVWJN-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H20ClF6NO/c1-13-9-17(10-19(23)14(13)2)18(22(27,28)29)8-7-15-3-5-16(6-4-15)12-30-20(31)11-21(24,25)26/h3-10,18H,11-12H2,1-2H3,(H,30,31)/b8-7-.
What are the key properties of N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide?
N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide has a molecular weight of 463.85 g/mol, XLogP of 6.88, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-3-(3-chloro-4,5-dimethylphenyl)-4,4,4-trifluorobut-1-enyl]phenyl]methyl]-3,3,3-trifluoropropanamide is sourced from PubChem (CID 134225427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).