2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide

C24H27FN4O5 — CID 162530812

IUPAC2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCNCC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C24H27FN4O5/c1-24(11-34-12-24)29-17-9-13(23(32)27-14-5-7-26-8-6-14)3-4-16(17)28-22(29)15-10-18(33-2)20(30)21(31)19(15)25/h3-4,9-10,14,26,30-31H,5-8,11-12H2,1-2H3,(H,27,32)
InChIKeyVTDPINGWPPPSAQ-UHFFFAOYSA-N
MW470.50 g/mol
LogP2.49
Rot. Bonds5

About 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide

2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide (PubChem CID 162530812) has the molecular formula C24H27FN4O5 and a molecular weight of 470.50 g/mol. Its IUPAC name is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide
PubChem CID162530812
Molecular FormulaC24H27FN4O5
Molecular Weight470.50 g/mol
Exact Mass470.20
IUPAC Name2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide
SMILESCOc1cc(-c2nc3ccc(C(=O)NC4CCNCC4)cc3n2C2(C)COC2)c(F)c(O)c1O
InChIInChI=1S/C24H27FN4O5/c1-24(11-34-12-24)29-17-9-13(23(32)27-14-5-7-26-8-6-14)3-4-16(17)28-22(29)15-10-18(33-2)20(30)21(31)19(15)25/h3-4,9-10,14,26,30-31H,5-8,11-12H2,1-2H3,(H,27,32)
InChIKeyVTDPINGWPPPSAQ-UHFFFAOYSA-N
XLogP2.49
TPSA117.87 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.50
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide (CID 162530812) is 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide is COc1cc(-c2nc3ccc(C(=O)NC4CCNCC4)cc3n2C2(C)COC2)c(F)c(O)c1O.
What is the InChIKey of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide?
The InChIKey is VTDPINGWPPPSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O5/c1-24(11-34-12-24)29-17-9-13(23(32)27-14-5-7-26-8-6-14)3-4-16(17)28-22(29)15-10-18(33-2)20(30)21(31)19(15)25/h3-4,9-10,14,26,30-31H,5-8,11-12H2,1-2H3,(H,27,32).
What are the key properties of 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide?
2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide has a molecular weight of 470.50 g/mol, XLogP of 2.49, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyloxetan-3-yl)-N-piperidin-4-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 162530812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).