tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

C36H45F3N8O4 — CID 157042510

IUPACtert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCNCCNCc1ccc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2C)cc1C(F)(F)F
InChIInChI=1S/C36H45F3N8O4/c1-6-40-15-16-41-22-24-7-8-25(19-28(24)36(37,38)39)43-33-44-29-10-9-26(20-30(29)46(33)5)50-27-11-14-42-31(21-27)45-32(48)23-12-17-47(18-13-23)34(49)51-35(2,3)4/h7-11,14,19-21,23,40-41H,6,12-13,15-18,22H2,1-5H3,(H,43,44)(H,42,45,48)
InChIKeyBHAMRHURNWUWFS-UHFFFAOYSA-N
MW710.80 g/mol
LogP6.81
Rot. Bonds12

About tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (PubChem CID 157042510) has the molecular formula C36H45F3N8O4 and a molecular weight of 710.80 g/mol. Its IUPAC name is tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
PubChem CID157042510
Molecular FormulaC36H45F3N8O4
Molecular Weight710.80 g/mol
Exact Mass710.35
IUPAC Nametert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate
SMILESCCNCCNCc1ccc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2C)cc1C(F)(F)F
InChIInChI=1S/C36H45F3N8O4/c1-6-40-15-16-41-22-24-7-8-25(19-28(24)36(37,38)39)43-33-44-29-10-9-26(20-30(29)46(33)5)50-27-11-14-42-31(21-27)45-32(48)23-12-17-47(18-13-23)34(49)51-35(2,3)4/h7-11,14,19-21,23,40-41H,6,12-13,15-18,22H2,1-5H3,(H,43,44)(H,42,45,48)
InChIKeyBHAMRHURNWUWFS-UHFFFAOYSA-N
XLogP6.81
TPSA134.67 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.80
LogP ≤ 56.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate (CID 157042510) is tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is CCNCCNCc1ccc(Nc2nc3ccc(Oc4ccnc(NC(=O)C5CCN(C(=O)OC(C)(C)C)CC5)c4)cc3n2C)cc1C(F)(F)F.
What is the InChIKey of tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is BHAMRHURNWUWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N8O4/c1-6-40-15-16-41-22-24-7-8-25(19-28(24)36(37,38)39)43-33-44-29-10-9-26(20-30(29)46(33)5)50-27-11-14-42-31(21-27)45-32(48)23-12-17-47(18-13-23)34(49)51-35(2,3)4/h7-11,14,19-21,23,40-41H,6,12-13,15-18,22H2,1-5H3,(H,43,44)(H,42,45,48).
What are the key properties of tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 710.80 g/mol, XLogP of 6.81, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-[2-[4-[[2-(ethylamino)ethylamino]methyl]-3-(trifluoromethyl)anilino]-3-methylbenzimidazol-5-yl]oxy-2-pyridinyl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 157042510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).