1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione

C24H19ClF2N4O3 — CID 23449994

IUPAC1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione
SMILESNC(Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1
InChIInChI=1S/C24H19ClF2N4O3/c25-17-9-6-11-18(26)16(17)13-29-22(32)30(14-20(28)15-7-2-1-3-8-15)24(34)31(23(29)33)21-12-5-4-10-19(21)27/h1-12,20H,13-14,28H2
InChIKeyHKVITAIWIJLXSH-UHFFFAOYSA-N
MW484.89 g/mol
LogP2.84
Rot. Bonds6

About 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione

1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione (PubChem CID 23449994) has the molecular formula C24H19ClF2N4O3 and a molecular weight of 484.89 g/mol. Its IUPAC name is 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione
PubChem CID23449994
Molecular FormulaC24H19ClF2N4O3
Molecular Weight484.89 g/mol
Exact Mass484.11
IUPAC Name1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione
SMILESNC(Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1
InChIInChI=1S/C24H19ClF2N4O3/c25-17-9-6-11-18(26)16(17)13-29-22(32)30(14-20(28)15-7-2-1-3-8-15)24(34)31(23(29)33)21-12-5-4-10-19(21)27/h1-12,20H,13-14,28H2
InChIKeyHKVITAIWIJLXSH-UHFFFAOYSA-N
XLogP2.84
TPSA92.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.89
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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N-[2-(tert-butyl)phenyl]-N'-[1-(2-chloro-6-fluorobenzyl)-4-piperidinyl]urea
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N-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-N'-[2-(trifluoromethyl)phenyl]urea
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4-[(4-chlorophenyl)methyl]-N-phenylpiperazine-1-carboxamide
CID 6465286
1-(3-chlorophenyl)-3-[(1R,2S)-2-[[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]cyclohexyl]urea
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1-(3-Chloro-4-fluorophenyl)-3-{7-[(ethylcarbamoyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl}-3-[3-(4-methylpiperazin-1-yl)propyl]urea
CID 11656805
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CID 44387857
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1-[2-(4-Cyclohexyl-piperazin-1-yl)-2-(4-dimethylamino-phenyl)-ethyl]-3-(3,5-dichloro-phenyl)-urea
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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione (CID 23449994) is 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione is NC(Cn1c(=O)n(Cc2c(F)cccc2Cl)c(=O)n(-c2ccccc2F)c1=O)c1ccccc1.
What is the InChIKey of 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione?
The InChIKey is HKVITAIWIJLXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClF2N4O3/c25-17-9-6-11-18(26)16(17)13-29-22(32)30(14-20(28)15-7-2-1-3-8-15)24(34)31(23(29)33)21-12-5-4-10-19(21)27/h1-12,20H,13-14,28H2.
What are the key properties of 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione?
1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione has a molecular weight of 484.89 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-phenylethyl)-3-[(2-chloro-6-fluorophenyl)methyl]-5-(2-fluorophenyl)-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 23449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).