tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate

C32H39F3N6O5 — CID 118401959

IUPACtert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
SMILESCC(=O)N1CCC(Oc2cccc3nc(NC(=O)c4ccnc(C(F)(F)F)c4)n([C@@H]4CCCCN(C(=O)OC(C)(C)C)C4)c23)CC1
InChIInChI=1S/C32H39F3N6O5/c1-20(42)39-16-12-23(13-17-39)45-25-10-7-9-24-27(25)41(22-8-5-6-15-40(19-22)30(44)46-31(2,3)4)29(37-24)38-28(43)21-11-14-36-26(18-21)32(33,34)35/h7,9-11,14,18,22-23H,5-6,8,12-13,15-17,19H2,1-4H3,(H,37,38,43)/t22-/m1/s1
InChIKeyMENYMDZKPXYRHT-JOCHJYFZSA-N
MW644.70 g/mol
LogP6.05
Rot. Bonds5

About tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate

tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate (PubChem CID 118401959) has the molecular formula C32H39F3N6O5 and a molecular weight of 644.70 g/mol. Its IUPAC name is tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
PubChem CID118401959
Molecular FormulaC32H39F3N6O5
Molecular Weight644.70 g/mol
Exact Mass644.29
IUPAC Nametert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate
SMILESCC(=O)N1CCC(Oc2cccc3nc(NC(=O)c4ccnc(C(F)(F)F)c4)n([C@@H]4CCCCN(C(=O)OC(C)(C)C)C4)c23)CC1
InChIInChI=1S/C32H39F3N6O5/c1-20(42)39-16-12-23(13-17-39)45-25-10-7-9-24-27(25)41(22-8-5-6-15-40(19-22)30(44)46-31(2,3)4)29(37-24)38-28(43)21-11-14-36-26(18-21)32(33,34)35/h7,9-11,14,18,22-23H,5-6,8,12-13,15-17,19H2,1-4H3,(H,37,38,43)/t22-/m1/s1
InChIKeyMENYMDZKPXYRHT-JOCHJYFZSA-N
XLogP6.05
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.70
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate (CID 118401959) is tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate is CC(=O)N1CCC(Oc2cccc3nc(NC(=O)c4ccnc(C(F)(F)F)c4)n([C@@H]4CCCCN(C(=O)OC(C)(C)C)C4)c23)CC1.
What is the InChIKey of tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?
The InChIKey is MENYMDZKPXYRHT-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H39F3N6O5/c1-20(42)39-16-12-23(13-17-39)45-25-10-7-9-24-27(25)41(22-8-5-6-15-40(19-22)30(44)46-31(2,3)4)29(37-24)38-28(43)21-11-14-36-26(18-21)32(33,34)35/h7,9-11,14,18,22-23H,5-6,8,12-13,15-17,19H2,1-4H3,(H,37,38,43)/t22-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate?
tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate has a molecular weight of 644.70 g/mol, XLogP of 6.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[7-(1-acetylpiperidin-4-yl)oxy-2-[[2-(trifluoromethyl)pyridine-4-carbonyl]amino]benzimidazol-1-yl]azepane-1-carboxylate is sourced from PubChem (CID 118401959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).