3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C19H20F3N5O3 — CID 154889400

IUPAC3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCn1cnc2ccccc21)NCc1n[nH]c2c1CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O.C2HF3O2/c23-17(18-10-15-12-4-3-6-13(12)20-21-15)8-9-22-11-19-14-5-1-2-7-16(14)22;3-2(4,5)1(6)7/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,23)(H,20,21);(H,6,7)
InChIKeyGGRDXOCEHOSIQZ-UHFFFAOYSA-N
MW423.40 g/mol
LogP2.59
Rot. Bonds5

About 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 154889400) has the molecular formula C19H20F3N5O3 and a molecular weight of 423.40 g/mol. Its IUPAC name is 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID154889400
Molecular FormulaC19H20F3N5O3
Molecular Weight423.40 g/mol
Exact Mass423.15
IUPAC Name3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCn1cnc2ccccc21)NCc1n[nH]c2c1CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H19N5O.C2HF3O2/c23-17(18-10-15-12-4-3-6-13(12)20-21-15)8-9-22-11-19-14-5-1-2-7-16(14)22;3-2(4,5)1(6)7/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,23)(H,20,21);(H,6,7)
InChIKeyGGRDXOCEHOSIQZ-UHFFFAOYSA-N
XLogP2.59
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.40
LogP ≤ 52.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 154889400) is 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is O=C(CCn1cnc2ccccc21)NCc1n[nH]c2c1CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GGRDXOCEHOSIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.C2HF3O2/c23-17(18-10-15-12-4-3-6-13(12)20-21-15)8-9-22-11-19-14-5-1-2-7-16(14)22;3-2(4,5)1(6)7/h1-2,5,7,11H,3-4,6,8-10H2,(H,18,23)(H,20,21);(H,6,7).
What are the key properties of 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 423.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzimidazol-1-yl)-N-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154889400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).