1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea

C21H17Cl3F6N2O — CID 89309784

IUPAC1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H17Cl3F6N2O/c1-2-31-19(33)32-10-12-5-3-11(7-15(12)21(28,29)30)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,31,32,33)/b6-4+
InChIKeyLJQABGXQELTJCX-GQCTYLIASA-N
MW533.73 g/mol
LogP7.84
Rot. Bonds6

About 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea

1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea (PubChem CID 89309784) has the molecular formula C21H17Cl3F6N2O and a molecular weight of 533.73 g/mol. Its IUPAC name is 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea
PubChem CID89309784
Molecular FormulaC21H17Cl3F6N2O
Molecular Weight533.73 g/mol
Exact Mass532.03
IUPAC Name1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea
SMILESCCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C21H17Cl3F6N2O/c1-2-31-19(33)32-10-12-5-3-11(7-15(12)21(28,29)30)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,31,32,33)/b6-4+
InChIKeyLJQABGXQELTJCX-GQCTYLIASA-N
XLogP7.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.73
LogP ≤ 57.84
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-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-N-methylpiperazine-1-carboxamide
CID 9871115
1-[1-(3,4-Dichlorophenyl)-2-phenylethyl]-3-(2-fluoroethyl)urea
CID 59012227
(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
(Z)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675213
(E)-3,3,3-trifluoro-N-(4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)propanamide
CID 86675214
(E)-1-(2-Chloro-4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)benzyl)-3-ethylthiourea
CID 86722546
(E)-1-Ethyl-3-((4-(4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-en-1-yl)naphthalen-1-yl)methyl)urea
CID 86722547
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]imidazolidin-2-one;hydrochloride
CID 87317781
1-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87317927
1-[1-[3,5-bis(trifluoromethyl)phenyl]cyclopropyl]-3-[(3R,4R)-3-(3,4-dichlorophenyl)piperidin-4-yl]-1,3-dimethylurea;hydrochloride
CID 87318010

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea (CID 89309784) is 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea.
What is the SMILES notation for 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea is CCNC(=O)NCc1ccc(/C=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea?
The InChIKey is LJQABGXQELTJCX-GQCTYLIASA-N. The full InChI is InChI=1S/C21H17Cl3F6N2O/c1-2-31-19(33)32-10-12-5-3-11(7-15(12)21(28,29)30)4-6-14(20(25,26)27)13-8-16(22)18(24)17(23)9-13/h3-9,14H,2,10H2,1H3,(H2,31,32,33)/b6-4+.
What are the key properties of 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea?
1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea has a molecular weight of 533.73 g/mol, XLogP of 7.84, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[2-(trifluoromethyl)-4-[(E)-4,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]methyl]urea is sourced from PubChem (CID 89309784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).