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

C21H24ClFN4O2 — CID 76821409

IUPAC6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(NC1NC(=O)N(C(C)C)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4O2/c1-13(2)27-20(28)25-19(24-14(3)16-6-8-17(22)9-7-16)26(21(27)29)12-15-4-10-18(23)11-5-15/h4-11,13-14,19,24H,12H2,1-3H3,(H,25,28)
InChIKeyFIGZPNJTPKHHQL-UHFFFAOYSA-N
MW418.90 g/mol
LogP4.47
Rot. Bonds6

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

6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (PubChem CID 76821409) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.

Molecular Properties

Compound Name6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
PubChem CID76821409
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC Name6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione
SMILESCC(NC1NC(=O)N(C(C)C)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C21H24ClFN4O2/c1-13(2)27-20(28)25-19(24-14(3)16-6-8-17(22)9-7-16)26(21(27)29)12-15-4-10-18(23)11-5-15/h4-11,13-14,19,24H,12H2,1-3H3,(H,25,28)
InChIKeyFIGZPNJTPKHHQL-UHFFFAOYSA-N
XLogP4.47
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-Benzyl-piperidin-4-yl)-4-(4-chloro-phenyl)-5-methyl-1,3-dihydro-imidazol-2-one
CID 10643588
N-(4-chlorobenzyl)-N'-cyclohexylurea
CID 306771
6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-5-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11303089
6-[3 (R)-Amino-piperidin-1-yl]-1-(2-chloro-4-fluoro-benzyl)-3-methyl-1H-pyrimidine-2,4-dione
CID 11314596
N-Butyl-4-[(2,4-dichlorophenyl)(phenyl)methyl]piperazine-1-carboxamide
CID 44177148
4-[(2-chloro-4-fluorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 44177478
4-[(2-fluoro-4-chlorophenyl)(phenyl)methyl]-N-cyclohexylpiperazine-1-carboxamide
CID 45277748
1-benzyl-3-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]urea
CID 57889141
N-(benzylcarbamoyl)-2-[(4-chlorophenyl)methyl-methylamino]acetamide
CID 2698772
1-[1-(4-Chloro-benzyl)-piperidin-4-yl]-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10762432
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cyclohexylpiperazine-1-carboxamide
CID 44560218
4-((2-Chlorophenyl)(4-chlorophenyl)methyl)-N-cycloheptylpiperazine-1-carboxamide
CID 44560219

Frequently Asked Questions

What is the IUPAC name of 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The IUPAC name of 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione (CID 76821409) is 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione.
What is the SMILES notation for 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The canonical SMILES for 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is CC(NC1NC(=O)N(C(C)C)C(=O)N1Cc1ccc(F)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
The InChIKey is FIGZPNJTPKHHQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-13(2)27-20(28)25-19(24-14(3)16-6-8-17(22)9-7-16)26(21(27)29)12-15-4-10-18(23)11-5-15/h4-11,13-14,19,24H,12H2,1-3H3,(H,25,28).
What are the key properties of 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione?
6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione has a molecular weight of 418.90 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(4-chlorophenyl)ethylamino]-1-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,3,5-triazinane-2,4-dione is sourced from PubChem (CID 76821409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).