2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid

C21H19F3N5O6P — CID 500963

IUPAC2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C21H19F3N5O6P/c1-29-16-6-10(19(30)28-15(20(31)32)9-36(33,34)35)2-4-13(16)27-18(29)8-17-25-12-5-3-11(21(22,23)24)7-14(12)26-17/h2-7,15H,8-9H2,1H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35)
InChIKeyPMFIMEQVXBHDGJ-UHFFFAOYSA-N
MW525.38 g/mol
LogP2.42
Rot. Bonds7

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

2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (PubChem CID 500963) has the molecular formula C21H19F3N5O6P and a molecular weight of 525.38 g/mol. Its IUPAC name is 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.

Molecular Properties

Compound Name2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
PubChem CID500963
Molecular FormulaC21H19F3N5O6P
Molecular Weight525.38 g/mol
Exact Mass525.10
IUPAC Name2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid
SMILESCn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21
InChIInChI=1S/C21H19F3N5O6P/c1-29-16-6-10(19(30)28-15(20(31)32)9-36(33,34)35)2-4-13(16)27-18(29)8-17-25-12-5-3-11(21(22,23)24)7-14(12)26-17/h2-7,15H,8-9H2,1H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35)
InChIKeyPMFIMEQVXBHDGJ-UHFFFAOYSA-N
XLogP2.42
TPSA170.43 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.38
LogP ≤ 52.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The IUPAC name of 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid (CID 500963) is 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid.
What is the SMILES notation for 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The canonical SMILES for 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is Cn1c(Cc2nc3ccc(C(F)(F)F)cc3[nH]2)nc2ccc(C(=O)NC(CP(=O)(O)O)C(=O)O)cc21.
What is the InChIKey of 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
The InChIKey is PMFIMEQVXBHDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N5O6P/c1-29-16-6-10(19(30)28-15(20(31)32)9-36(33,34)35)2-4-13(16)27-18(29)8-17-25-12-5-3-11(21(22,23)24)7-14(12)26-17/h2-7,15H,8-9H2,1H3,(H,25,26)(H,28,30)(H,31,32)(H2,33,34,35).
What are the key properties of 2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid?
2-[[3-methyl-2-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid has a molecular weight of 525.38 g/mol, XLogP of 2.42, 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-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]methyl]benzimidazole-5-carbonyl]amino]-3-phosphonopropanoic acid is sourced from PubChem (CID 500963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).