N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid

C19H23F4N3O4 — CID 154885829

IUPACN-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O2.C2HF3O2/c1-17(2)10-11(6-8-23-17)16(22)19-7-5-15-20-13-4-3-12(18)9-14(13)21-15;3-2(4,5)1(6)7/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,22)(H,20,21);(H,6,7)
InChIKeyRBAFPFGHRNCIFJ-UHFFFAOYSA-N
MW433.40 g/mol
LogP3.20
Rot. Bonds4

About N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid

N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 154885829) has the molecular formula C19H23F4N3O4 and a molecular weight of 433.40 g/mol. Its IUPAC name is N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID154885829
Molecular FormulaC19H23F4N3O4
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC NameN-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC1(C)CC(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCO1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H22FN3O2.C2HF3O2/c1-17(2)10-11(6-8-23-17)16(22)19-7-5-15-20-13-4-3-12(18)9-14(13)21-15;3-2(4,5)1(6)7/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,22)(H,20,21);(H,6,7)
InChIKeyRBAFPFGHRNCIFJ-UHFFFAOYSA-N
XLogP3.20
TPSA104.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4,4-difluoro-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]cyclohexane-1-carboxamide
CID 146084625
(4R)-N-[2-(4-amino-6-oxo-1H-pyrimidin-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 137108620
(2S,3S)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methyloxane-3-carboxamide
CID 129399604
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 119187076
N-[2-(3-fluorophenyl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 74244914
(2S,5R)-5-(aminomethyl)-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]oxolane-2-carboxamide
CID 120801404
(4R)-2,2-dimethyl-N-(2-phenylethyl)oxane-4-carboxamide
CID 930235
(4S)-N-[2-(3-amino-1H-1,2,4-triazol-5-yl)ethyl]-2,2-dimethyloxane-4-carboxamide
CID 125445372
2-[3-[2-[(4S)-2,2-dimethyloxan-4-yl]imidazol-1-yl]propyl]-6-fluoro-1H-benzimidazole
CID 95862792
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
CID 120504301
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(7-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 139008352

Frequently Asked Questions

What is the IUPAC name of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid (CID 154885829) is N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid is CC1(C)CC(C(=O)NCCc2nc3ccc(F)cc3[nH]2)CCO1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RBAFPFGHRNCIFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2.C2HF3O2/c1-17(2)10-11(6-8-23-17)16(22)19-7-5-15-20-13-4-3-12(18)9-14(13)21-15;3-2(4,5)1(6)7/h3-4,9,11H,5-8,10H2,1-2H3,(H,19,22)(H,20,21);(H,6,7).
What are the key properties of N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid?
N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 433.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2,2-dimethyloxane-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 154885829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).