1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

C20H20ClF3N4O2 — CID 76821112

IUPAC1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H20ClF3N4O2/c1-12(2)28-18(29)26-17(25-16-5-3-4-14(10-16)20(22,23)24)27(19(28)30)11-13-6-8-15(21)9-7-13/h3-10,12,17,25H,11H2,1-2H3,(H,26,29)
InChIKeyMXCJAVZTZAVYDZ-UHFFFAOYSA-N
MW440.85 g/mol
LogP5.11
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione

1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (PubChem CID 76821112) has the molecular formula C20H20ClF3N4O2 and a molecular weight of 440.85 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
PubChem CID76821112
Molecular FormulaC20H20ClF3N4O2
Molecular Weight440.85 g/mol
Exact Mass440.12
IUPAC Name1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione
SMILESCC(C)N1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C1=O
InChIInChI=1S/C20H20ClF3N4O2/c1-12(2)28-18(29)26-17(25-16-5-3-4-14(10-16)20(22,23)24)27(19(28)30)11-13-6-8-15(21)9-7-13/h3-10,12,17,25H,11H2,1-2H3,(H,26,29)
InChIKeyMXCJAVZTZAVYDZ-UHFFFAOYSA-N
XLogP5.11
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.85
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Pencycuron
CID 91692
N-(4-Chlorobenzyl)-N'-phenylurea
CID 4150009
1-(2-Chlorophenyl)-3-{2-[ethyl(3-methylphenyl)amino]ethyl}urea
CID 24768229
1-(1-Benzylpiperidin-4-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 3848011
1-(4-Chlorobenzyl)-3-(4-fluorophenyl)urea
CID 894911
N-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]-N'-(2,4-difluorophenyl)urea
CID 2810578
3-{2-[4-(5-Chloro-2-methylphenyl)piperazin-1-YL]ethyl}-1-(4-chlorophenyl)urea
CID 15989688
N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-N'-[2-(trifluoromethyl)phenyl]urea
CID 15989718
4-[(4-chlorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 6465286
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-(4-phenylphenyl)urea
CID 11625650
1-[1-(4-Chlorophenyl)-3-(dimethylamino)propyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 11684574
1-{3-[4-(4-Chloro-benzyl)-piperidin-1-yl]-propyl}-3-(3-cyano-phenyl)-urea
CID 22393339

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione (CID 76821112) is 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is CC(C)N1C(=O)NC(Nc2cccc(C(F)(F)F)c2)N(Cc2ccc(Cl)cc2)C1=O.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
The InChIKey is MXCJAVZTZAVYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF3N4O2/c1-12(2)28-18(29)26-17(25-16-5-3-4-14(10-16)20(22,23)24)27(19(28)30)11-13-6-8-15(21)9-7-13/h3-10,12,17,25H,11H2,1-2H3,(H,26,29).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione?
1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione has a molecular weight of 440.85 g/mol, XLogP of 5.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-propan-2-yl-6-[3-(trifluoromethyl)anilino]-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).