1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid

C24H21F3N4O4 — CID 72704604

IUPAC1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C24H21F3N4O4/c1-2-20(32)30-10-4-7-17(13-30)31-19-9-8-15(22(34)35)12-18(19)28-23(31)29-21(33)14-5-3-6-16(11-14)24(25,26)27/h2-3,5-6,8-9,11-12,17H,1,4,7,10,13H2,(H,34,35)(H,28,29,33)/t17-/m1/s1
InChIKeyZYRPMHLDYXSBCP-QGZVFWFLSA-N
MW486.45 g/mol
LogP4.36
Rot. Bonds5

About 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid

1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid (PubChem CID 72704604) has the molecular formula C24H21F3N4O4 and a molecular weight of 486.45 g/mol. Its IUPAC name is 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid
PubChem CID72704604
Molecular FormulaC24H21F3N4O4
Molecular Weight486.45 g/mol
Exact Mass486.15
IUPAC Name1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid
SMILESC=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(=O)O)ccc32)C1
InChIInChI=1S/C24H21F3N4O4/c1-2-20(32)30-10-4-7-17(13-30)31-19-9-8-15(22(34)35)12-18(19)28-23(31)29-21(33)14-5-3-6-16(11-14)24(25,26)27/h2-3,5-6,8-9,11-12,17H,1,4,7,10,13H2,(H,34,35)(H,28,29,33)/t17-/m1/s1
InChIKeyZYRPMHLDYXSBCP-QGZVFWFLSA-N
XLogP4.36
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.45
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid (CID 72704604) is 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid is C=CC(=O)N1CCC[C@@H](n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C(=O)O)ccc32)C1.
What is the InChIKey of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid?
The InChIKey is ZYRPMHLDYXSBCP-QGZVFWFLSA-N. The full InChI is InChI=1S/C24H21F3N4O4/c1-2-20(32)30-10-4-7-17(13-30)31-19-9-8-15(22(34)35)12-18(19)28-23(31)29-21(33)14-5-3-6-16(11-14)24(25,26)27/h2-3,5-6,8-9,11-12,17H,1,4,7,10,13H2,(H,34,35)(H,28,29,33)/t17-/m1/s1.
What are the key properties of 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid?
1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid has a molecular weight of 486.45 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-prop-2-enoylpiperidin-3-yl]-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 72704604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).