3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide

C24H16Cl3F6NO — CID 86675210

IUPAC3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H16Cl3F6NO/c25-19-9-15(10-20(26)22(19)27)18(24(31,32)33)8-7-13-5-6-14(17-4-2-1-3-16(13)17)12-34-21(35)11-23(28,29)30/h1-10,18H,11-12H2,(H,34,35)/b8-7+
InChIKeyCEOGZHGFKRNUME-BQYQJAHWSA-N
MW554.75 g/mol
LogP8.73
Rot. Bonds6

About 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide

3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide (PubChem CID 86675210) has the molecular formula C24H16Cl3F6NO and a molecular weight of 554.75 g/mol. Its IUPAC name is 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide.

Molecular Properties

Compound Name3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide
PubChem CID86675210
Molecular FormulaC24H16Cl3F6NO
Molecular Weight554.75 g/mol
Exact Mass553.02
IUPAC Name3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide
SMILESO=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H16Cl3F6NO/c25-19-9-15(10-20(26)22(19)27)18(24(31,32)33)8-7-13-5-6-14(17-4-2-1-3-16(13)17)12-34-21(35)11-23(28,29)30/h1-10,18H,11-12H2,(H,34,35)/b8-7+
InChIKeyCEOGZHGFKRNUME-BQYQJAHWSA-N
XLogP8.73
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-1-ylprop-2-enamide
CID 71508377
N-[(1S,4R)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 135188300
(E)-2-cyano-N-[(3,4-dichlorophenyl)methyl]-3-naphthalen-2-ylprop-2-enamide
CID 71508376
N-((1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 25192247
N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]but-3-enamide
CID 172454102
N-[(1R,4S)-4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 172458033
Sertraline, nor, acetyl
CID 6428310
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 22177256
(2R)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-4-(cyclohexylmethylamino)-2-(3,4-dichlorophenyl)butanamide
CID 23567250
N-[(4-chlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516673
N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]propanamide
CID 59516689
N-[(3,4-dichlorophenyl)methyl]-3-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-(2,2,2-trifluoro-1-phenylethyl)propanamide
CID 67032292

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide?
The IUPAC name of 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide (CID 86675210) is 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide.
What is the SMILES notation for 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide?
The canonical SMILES for 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide is O=C(CC(F)(F)F)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide?
The InChIKey is CEOGZHGFKRNUME-BQYQJAHWSA-N. The full InChI is InChI=1S/C24H16Cl3F6NO/c25-19-9-15(10-20(26)22(19)27)18(24(31,32)33)8-7-13-5-6-14(17-4-2-1-3-16(13)17)12-34-21(35)11-23(28,29)30/h1-10,18H,11-12H2,(H,34,35)/b8-7+.
What are the key properties of 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide?
3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide has a molecular weight of 554.75 g/mol, XLogP of 8.73, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]propanamide is sourced from PubChem (CID 86675210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).