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

C24H20Cl3F3N2O — CID 86722547

IUPAC1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H20Cl3F3N2O/c1-2-31-23(33)32-13-15-8-7-14(17-5-3-4-6-18(15)17)9-10-19(24(28,29)30)16-11-20(25)22(27)21(26)12-16/h3-12,19H,2,13H2,1H3,(H2,31,32,33)/b10-9+
InChIKeyGGNNBZHSKDBYFY-MDZDMXLPSA-N
MW515.79 g/mol
LogP7.98
Rot. Bonds6

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

1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea (PubChem CID 86722547) has the molecular formula C24H20Cl3F3N2O and a molecular weight of 515.79 g/mol. Its IUPAC name is 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea
PubChem CID86722547
Molecular FormulaC24H20Cl3F3N2O
Molecular Weight515.79 g/mol
Exact Mass514.06
IUPAC Name1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12
InChIInChI=1S/C24H20Cl3F3N2O/c1-2-31-23(33)32-13-15-8-7-14(17-5-3-4-6-18(15)17)9-10-19(24(28,29)30)16-11-20(25)22(27)21(26)12-16/h3-12,19H,2,13H2,1H3,(H2,31,32,33)/b10-9+
InChIKeyGGNNBZHSKDBYFY-MDZDMXLPSA-N
XLogP7.98
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.79
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
N-[(3,4-dichlorophenyl)methyl]-2-[[(1R)-1-naphthalen-1-ylethyl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 70842379
(E)-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methanamine
CID 86675189
(E)-1-(2-chloro-4-(3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-1-en-1-yl)benzyl)-3-ethylurea
CID 86675204
(E)-3-(2-chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-1,1-dimethylurea
CID 86675205
(E)-3,3,3-trifluoro-N-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)propanamide
CID 86675210
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87317927
N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]cyclopropanecarboxamide
CID 89308718
3,3,3-trifluoro-N-[6-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 89308792
N-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]cyclopropanecarboxamide
CID 89309772
1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea
CID 89309784

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea (CID 86722547) is 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea is CCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)c2ccccc12.
What is the InChIKey of 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea?
The InChIKey is GGNNBZHSKDBYFY-MDZDMXLPSA-N. The full InChI is InChI=1S/C24H20Cl3F3N2O/c1-2-31-23(33)32-13-15-8-7-14(17-5-3-4-6-18(15)17)9-10-19(24(28,29)30)16-11-20(25)22(27)21(26)12-16/h3-12,19H,2,13H2,1H3,(H2,31,32,33)/b10-9+.
What are the key properties of 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea?
1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea has a molecular weight of 515.79 g/mol, XLogP of 7.98, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]naphthalen-1-yl]methyl]urea is sourced from PubChem (CID 86722547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).