5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

C23H25ClFN5O4 — CID 123723008

IUPAC5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(CNCCO)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C23H25ClFN5O4/c24-17-5-6-20(25)19(11-17)15-3-1-14(2-4-15)9-18(28-22(32)21-13-27-30-29-21)10-16(23(33)34)12-26-7-8-31/h1-6,11,13,16,18,26,31H,7-10,12H2,(H,28,32)(H,33,34)(H,27,29,30)
InChIKeyKKFBNTBZPDDCOO-UHFFFAOYSA-N
MW489.94 g/mol
LogP2.28
Rot. Bonds12

About 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (PubChem CID 123723008) has the molecular formula C23H25ClFN5O4 and a molecular weight of 489.94 g/mol. Its IUPAC name is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
PubChem CID123723008
Molecular FormulaC23H25ClFN5O4
Molecular Weight489.94 g/mol
Exact Mass489.16
IUPAC Name5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
SMILESO=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(CNCCO)C(=O)O)c1cn[nH]n1
InChIInChI=1S/C23H25ClFN5O4/c24-17-5-6-20(25)19(11-17)15-3-1-14(2-4-15)9-18(28-22(32)21-13-27-30-29-21)10-16(23(33)34)12-26-7-8-31/h1-6,11,13,16,18,26,31H,7-10,12H2,(H,28,32)(H,33,34)(H,27,29,30)
InChIKeyKKFBNTBZPDDCOO-UHFFFAOYSA-N
XLogP2.28
TPSA140.23 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.94
LogP ≤ 52.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(2H-tetrazol-5-ylmethyl)-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123666461
ethyl (4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methoxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147696
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-(triazol-1-ylmethyl)pentanoic acid
CID 118252352
2-[(2-aminoacetyl)amino]-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123703876
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[(2S)-2-(hydroxymethyl)azetidin-1-yl]methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252310
(2S,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-methylazetidin-1-yl)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 129115744
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-pyridin-3-yl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252376
methyl (2R,4R)-2-amino-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)pentanoate
CID 129147743
(2R,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 118252442
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[[2-(dimethylamino)acetyl]amino]-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 123784356
ethyl (2R,4S)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-4-(2H-triazole-4-carbonylamino)-2-[2-(triazol-2-yl)ethyl]pentanoate
CID 129147807
(2S,4R)-5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-(hydroxymethyl)-2-methyl-4-(2H-triazole-4-carbonylamino)pentanoic acid
CID 73052912

Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The IUPAC name of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid (CID 123723008) is 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is O=C(NC(Cc1ccc(-c2cc(Cl)ccc2F)cc1)CC(CNCCO)C(=O)O)c1cn[nH]n1.
What is the InChIKey of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
The InChIKey is KKFBNTBZPDDCOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClFN5O4/c24-17-5-6-20(25)19(11-17)15-3-1-14(2-4-15)9-18(28-22(32)21-13-27-30-29-21)10-16(23(33)34)12-26-7-8-31/h1-6,11,13,16,18,26,31H,7-10,12H2,(H,28,32)(H,33,34)(H,27,29,30).
What are the key properties of 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid?
5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid has a molecular weight of 489.94 g/mol, XLogP of 2.28, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2-fluorophenyl)phenyl]-2-[(2-hydroxyethylamino)methyl]-4-(2H-triazole-4-carbonylamino)pentanoic acid is sourced from PubChem (CID 123723008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).