3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid

C22H20Cl2F3N5O5 — CID 22209825

IUPAC3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid
SMILESCc1c(F)c(F)c(F)c(NC2=NCCN2)c1C(=O)NCC(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C22H20Cl2F3N5O5/c1-8-15(19(18(27)17(26)16(8)25)32-22-28-2-3-29-22)21(37)30-7-13(33)31-12(6-14(34)35)10-4-9(23)5-11(24)20(10)36/h4-5,12,36H,2-3,6-7H2,1H3,(H,30,37)(H,31,33)(H,34,35)(H2,28,29,32)
InChIKeyQBHCJLSQVHSPGD-UHFFFAOYSA-N
MW562.33 g/mol
LogP2.86
Rot. Bonds8

About 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid

3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid (PubChem CID 22209825) has the molecular formula C22H20Cl2F3N5O5 and a molecular weight of 562.33 g/mol. Its IUPAC name is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

Compound Name3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid
PubChem CID22209825
Molecular FormulaC22H20Cl2F3N5O5
Molecular Weight562.33 g/mol
Exact Mass561.08
IUPAC Name3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid
SMILESCc1c(F)c(F)c(F)c(NC2=NCCN2)c1C(=O)NCC(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C22H20Cl2F3N5O5/c1-8-15(19(18(27)17(26)16(8)25)32-22-28-2-3-29-22)21(37)30-7-13(33)31-12(6-14(34)35)10-4-9(23)5-11(24)20(10)36/h4-5,12,36H,2-3,6-7H2,1H3,(H,30,37)(H,31,33)(H,34,35)(H2,28,29,32)
InChIKeyQBHCJLSQVHSPGD-UHFFFAOYSA-N
XLogP2.86
TPSA152.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.33
LogP ≤ 52.86
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid?
The IUPAC name of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid (CID 22209825) is 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid.
What is the SMILES notation for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid?
The canonical SMILES for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid is Cc1c(F)c(F)c(F)c(NC2=NCCN2)c1C(=O)NCC(=O)NC(CC(=O)O)c1cc(Cl)cc(Cl)c1O.
What is the InChIKey of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid?
The InChIKey is QBHCJLSQVHSPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2F3N5O5/c1-8-15(19(18(27)17(26)16(8)25)32-22-28-2-3-29-22)21(37)30-7-13(33)31-12(6-14(34)35)10-4-9(23)5-11(24)20(10)36/h4-5,12,36H,2-3,6-7H2,1H3,(H,30,37)(H,31,33)(H,34,35)(H2,28,29,32).
What are the key properties of 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid?
3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid has a molecular weight of 562.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloro-2-hydroxyphenyl)-3-[[2-[[2-(4,5-dihydro-1H-imidazol-2-ylamino)-3,4,5-trifluoro-6-methylbenzoyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 22209825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).