(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid

C23H24ClFN4O5 — CID 58578893

IUPAC(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n([C@@H](C)CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C23H24ClFN4O5/c1-13(2)34-19-9-8-17(11-18(19)25)26-21-27-22(32)29(14(3)10-20(30)31)23(33)28(21)12-15-4-6-16(24)7-5-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,30,31)(H,26,27,32)/t14-/m0/s1
InChIKeyBUFSJJLTHXTBBD-AWEZNQCLSA-N
MW490.92 g/mol
LogP3.81
Rot. Bonds9

About (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid

(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid (PubChem CID 58578893) has the molecular formula C23H24ClFN4O5 and a molecular weight of 490.92 g/mol. Its IUPAC name is (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid
PubChem CID58578893
Molecular FormulaC23H24ClFN4O5
Molecular Weight490.92 g/mol
Exact Mass490.14
IUPAC Name(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid
SMILESCC(C)Oc1ccc(Nc2nc(=O)n([C@@H](C)CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F
InChIInChI=1S/C23H24ClFN4O5/c1-13(2)34-19-9-8-17(11-18(19)25)26-21-27-22(32)29(14(3)10-20(30)31)23(33)28(21)12-15-4-6-16(24)7-5-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,30,31)(H,26,27,32)/t14-/m0/s1
InChIKeyBUFSJJLTHXTBBD-AWEZNQCLSA-N
XLogP3.81
TPSA115.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.92
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid with MolForge

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Related Compounds

1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-propan-2-yl-1,3,5-triazine-2,4-dione
CID 58578835
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]propanoate
CID 58578472
4-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]benzoic acid
CID 58578446
methyl 2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]acetate
CID 58578402
3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2,2-dimethylpropanoic acid
CID 58578840
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N-(1,3-dihydroxypropan-2-yl)acetamide
CID 70645174
methyl (2S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-2-methylpropanoate
CID 58578468
1-[(4-chlorophenyl)methyl]-6-(3-fluoro-4-propan-2-yloxyanilino)-3-(4-hydroxybutyl)-1,3,5-triazine-2,4-dione
CID 58578887
(3R)-3-[3-[(4-chlorophenyl)methyl]-4-(3-methyl-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]pentanoic acid
CID 118945023
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]-N'-hydroxyethanimidamide
CID 88558717
1-[[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]methyl]cyclopropane-1-carboxylic acid
CID 58578524
2-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]ethanesulfonic acid
CID 86689084

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid?
The IUPAC name of (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid (CID 58578893) is (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid.
What is the SMILES notation for (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid?
The canonical SMILES for (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid is CC(C)Oc1ccc(Nc2nc(=O)n([C@@H](C)CC(=O)O)c(=O)n2Cc2ccc(Cl)cc2)cc1F.
What is the InChIKey of (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid?
The InChIKey is BUFSJJLTHXTBBD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H24ClFN4O5/c1-13(2)34-19-9-8-17(11-18(19)25)26-21-27-22(32)29(14(3)10-20(30)31)23(33)28(21)12-15-4-6-16(24)7-5-15/h4-9,11,13-14H,10,12H2,1-3H3,(H,30,31)(H,26,27,32)/t14-/m0/s1.
What are the key properties of (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid?
(3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid has a molecular weight of 490.92 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[(4-chlorophenyl)methyl]-4-(3-fluoro-4-propan-2-yloxyanilino)-2,6-dioxo-1,3,5-triazin-1-yl]butanoic acid is sourced from PubChem (CID 58578893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).