N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid

C24H24F3N3O4 — CID 68551406

IUPACN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O2.C2HF3O2/c26-22(16-8-9-20-14(12-16)10-11-27-20)23-17-5-3-4-15(13-17)21-24-18-6-1-2-7-19(18)25-21;3-2(4,5)1(6)7/h1-2,6-9,12,15,17H,3-5,10-11,13H2,(H,23,26)(H,24,25);(H,6,7)/t15-,17+;/m0./s1
InChIKeySVKDZHHQAQDYRO-KPVRICSOSA-N
MW475.47 g/mol
LogP4.59
Rot. Bonds3

About N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid

N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 68551406) has the molecular formula C24H24F3N3O4 and a molecular weight of 475.47 g/mol. Its IUPAC name is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID68551406
Molecular FormulaC24H24F3N3O4
Molecular Weight475.47 g/mol
Exact Mass475.17
IUPAC NameN-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)CCO2.O=C(O)C(F)(F)F
InChIInChI=1S/C22H23N3O2.C2HF3O2/c26-22(16-8-9-20-14(12-16)10-11-27-20)23-17-5-3-4-15(13-17)21-24-18-6-1-2-7-19(18)25-21;3-2(4,5)1(6)7/h1-2,6-9,12,15,17H,3-5,10-11,13H2,(H,23,26)(H,24,25);(H,6,7)/t15-,17+;/m0./s1
InChIKeySVKDZHHQAQDYRO-KPVRICSOSA-N
XLogP4.59
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.47
LogP ≤ 54.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid (CID 68551406) is N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid is O=C(N[C@@H]1CCC[C@H](c2nc3ccccc3[nH]2)C1)c1ccc2c(c1)CCO2.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is SVKDZHHQAQDYRO-KPVRICSOSA-N. The full InChI is InChI=1S/C22H23N3O2.C2HF3O2/c26-22(16-8-9-20-14(12-16)10-11-27-20)23-17-5-3-4-15(13-17)21-24-18-6-1-2-7-19(18)25-21;3-2(4,5)1(6)7/h1-2,6-9,12,15,17H,3-5,10-11,13H2,(H,23,26)(H,24,25);(H,6,7)/t15-,17+;/m0./s1.
What are the key properties of N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid?
N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 475.47 g/mol, XLogP of 4.59, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-(1H-benzimidazol-2-yl)cyclohexyl]-2,3-dihydro-1-benzofuran-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68551406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).