2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C20H17F3N5O6P — CID 500968

IUPAC2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3c(F)cc(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H17F3N5O6P/c1-28-13-4-8(19(29)25-12(20(30)31)7-35(32,33)34)2-3-11(13)24-15(28)6-14-26-17-10(22)5-9(21)16(23)18(17)27-14/h2-5,12H,6-7H2,1H3,(H,25,29)(H,26,27)(H,30,31)(H2,32,33,34)
InChIKeyWNJGCPAHOSJXNM-UHFFFAOYSA-N
MW511.35 g/mol
LogP1.82
Rot. Bonds7

About 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500968) has the molecular formula C20H17F3N5O6P and a molecular weight of 511.35 g/mol. Its IUPAC name is 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500968
Molecular FormulaC20H17F3N5O6P
Molecular Weight511.35 g/mol
Exact Mass511.09
IUPAC Name2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3c(F)cc(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C20H17F3N5O6P/c1-28-13-4-8(19(29)25-12(20(30)31)7-35(32,33)34)2-3-11(13)24-15(28)6-14-26-17-10(22)5-9(21)16(23)18(17)27-14/h2-5,12H,6-7H2,1H3,(H,25,29)(H,26,27)(H,30,31)(H2,32,33,34)
InChIKeyWNJGCPAHOSJXNM-UHFFFAOYSA-N
XLogP1.82
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 51.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500968) is 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3c(F)cc(F)c(F)c3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is WNJGCPAHOSJXNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N5O6P/c1-28-13-4-8(19(29)25-12(20(30)31)7-35(32,33)34)2-3-11(13)24-15(28)6-14-26-17-10(22)5-9(21)16(23)18(17)27-14/h2-5,12H,6-7H2,1H3,(H,25,29)(H,26,27)(H,30,31)(H2,32,33,34).
What are the key properties of 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 511.35 g/mol, XLogP of 1.82, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-methyl-2-[(4,6,7-trifluoro-1H-benzimidazol-2-yl)methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).