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

C29H27F3N4O3 — CID 22100782

IUPACtert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)nc(C(F)(F)F)n3-c2ccc(C#N)c3ccccc23)CC1
InChIInChI=1S/C29H27F3N4O3/c1-28(2,3)39-27(37)35-14-12-19(13-15-35)38-20-9-11-25-23(16-20)34-26(29(30,31)32)36(25)24-10-8-18(17-33)21-6-4-5-7-22(21)24/h4-11,16,19H,12-15H2,1-3H3
InChIKeyFGHQGNJLFLPODS-UHFFFAOYSA-N
MW536.55 g/mol
LogP6.85
Rot. Bonds3

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

tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate (PubChem CID 22100782) has the molecular formula C29H27F3N4O3 and a molecular weight of 536.55 g/mol. Its IUPAC name is tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
PubChem CID22100782
Molecular FormulaC29H27F3N4O3
Molecular Weight536.55 g/mol
Exact Mass536.20
IUPAC Nametert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)nc(C(F)(F)F)n3-c2ccc(C#N)c3ccccc23)CC1
InChIInChI=1S/C29H27F3N4O3/c1-28(2,3)39-27(37)35-14-12-19(13-15-35)38-20-9-11-25-23(16-20)34-26(29(30,31)32)36(25)24-10-8-18(17-33)21-6-4-5-7-22(21)24/h4-11,16,19H,12-15H2,1-3H3
InChIKeyFGHQGNJLFLPODS-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

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

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Related Compounds

tert-butyl 4-[4-cyano-3-[(E)-prop-1-enyl]phenoxy]piperidine-1-carboxylate
CID 90291639
tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 172827043
tert-butyl 4-[4-cyano-3-[(E)-2-pyrrolidin-1-ylethenyl]phenoxy]piperidine-1-carboxylate
CID 71502739
2-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-(trifluoromethyl)phenyl]acetic acid
CID 18700142
tert-butyl 4-[4-cyano-2-fluoro-5-(2,2,2-trifluoroethoxy)phenoxy]piperidine-1-carboxylate
CID 70272369
2-[5-cyano-2-[[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenoxy]methyl]benzimidazol-1-yl]acetic acid
CID 18536453
tert-butyl 4-[4-(2-methyl-4-oxoquinazolin-3-yl)phenoxy]piperidine-1-carboxylate
CID 23151302
tert-butyl 4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxynaphthalen-1-yl]piperazine-1-carboxylate
CID 130367060
tert-butyl 3-(3-cyanoisoquinolin-1-yl)oxypyrrolidine-1-carboxylate;ethane
CID 145378880
tert-butyl 4-[3-[(4-cyanonaphthalen-1-yl)methyl]-6-[(4-methoxycarbonylphenyl)methylamino]-2-propan-2-ylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
CID 22100741
tert-butyl 4-[(3-cyano-2-pyridinyl)-methylamino]piperidine-1-carboxylate
CID 59362085
tert-butyl 4-[4-(bromomethyl)-3-(trifluoromethyl)phenoxy]piperidine-1-carboxylate
CID 18700084

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate (CID 22100782) is tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2ccc3c(c2)nc(C(F)(F)F)n3-c2ccc(C#N)c3ccccc23)CC1.
What is the InChIKey of tert-butyl 4-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is FGHQGNJLFLPODS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N4O3/c1-28(2,3)39-27(37)35-14-12-19(13-15-35)38-20-9-11-25-23(16-20)34-26(29(30,31)32)36(25)24-10-8-18(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-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[1-(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-[1-(4-cyanonaphthalen-1-yl)-2-(trifluoromethyl)benzimidazol-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 22100782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).