tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate

C29H27F3N4O3 — CID 22100812

IUPACtert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3nc(C(F)(F)F)n(-c4ccc(C#N)c5ccccc45)c3c2)CC1
InChIInChI=1S/C29H27F3N4O3/c1-28(2,3)39-27(37)35-14-12-19(13-15-35)38-20-9-10-23-25(16-20)36(26(34-23)29(30,31)32)24-11-8-18(17-33)21-6-4-5-7-22(21)24/h4-11,16,19H,12-15H2,1-3H3
InChIKeyIONVDOLWZBAKQW-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.85
Rot. Bonds3

About tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate (PubChem CID 22100812) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
PubChem CID22100812
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Nametert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3nc(C(F)(F)F)n(-c4ccc(C#N)c5ccccc45)c3c2)CC1
InChIInChI=1S/C29H27F3N4O3/c1-28(2,3)39-27(37)35-14-12-19(13-15-35)38-20-9-10-23-25(16-20)36(26(34-23)29(30,31)32)24-11-8-18(17-33)21-6-4-5-7-22(21)24/h4-11,16,19H,12-15H2,1-3H3
InChIKeyIONVDOLWZBAKQW-UHFFFAOYSA-N
XLogP6.85
TPSA80.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.55
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate (CID 22100812) is tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc3nc(C(F)(F)F)n(-c4ccc(C#N)c5ccccc45)c3c2)CC1.
What is the InChIKey of tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is IONVDOLWZBAKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-28(2,3)39-27(37)35-14-12-19(13-15-35)38-20-9-10-23-25(16-20)36(26(34-23)29(30,31)32)24-11-8-18(17-33)21-6-4-5-7-22(21)24/h4-11,16,19H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 536.55 g/mol, XLogP of 6.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 22100812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).