tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate

C28H34FN5O2 — CID 142620669

IUPACtert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc2c(F)c(C(C#N)c3ccncc3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C28H34FN5O2/c1-28(2,3)36-27(35)34-24(19-9-7-5-4-6-8-10-19)26-32-22-12-11-20(23(29)25(22)33-26)21(17-30)18-13-15-31-16-14-18/h11-16,19,21,24H,4-10H2,1-3H3,(H,32,33)(H,34,35)
InChIKeySUJSFFBWJZXETA-UHFFFAOYSA-N
MW491.61 g/mol
LogP6.68
Rot. Bonds5

About tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate

tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate (PubChem CID 142620669) has the molecular formula C28H34FN5O2 and a molecular weight of 491.61 g/mol. Its IUPAC name is tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate
PubChem CID142620669
Molecular FormulaC28H34FN5O2
Molecular Weight491.61 g/mol
Exact Mass491.27
IUPAC Nametert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(c1nc2c(F)c(C(C#N)c3ccncc3)ccc2[nH]1)C1CCCCCCC1
InChIInChI=1S/C28H34FN5O2/c1-28(2,3)36-27(35)34-24(19-9-7-5-4-6-8-10-19)26-32-22-12-11-20(23(29)25(22)33-26)21(17-30)18-13-15-31-16-14-18/h11-16,19,21,24H,4-10H2,1-3H3,(H,32,33)(H,34,35)
InChIKeySUJSFFBWJZXETA-UHFFFAOYSA-N
XLogP6.68
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.61
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-benzimidazol-2-yl]-(4-methylcyclohexyl)methyl]carbamate
CID 175055009
5-[4-fluoro-2-[(4-methylcyclohexyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1H-benzimidazol-5-yl]-2-methylpyrimidine-4-carboxylic acid
CID 155315465
methyl 4-[4-fluoro-2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)cyclohexyl]methyl]-1H-benzimidazol-5-yl]oxolane-3-carboxylate
CID 162720268
tert-butyl N-[cyclopentyl-(6-formyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate
CID 130405254
3-[2-[(S)-(4,4-difluorocyclohexyl)-(phenylmethoxycarbonylamino)methyl]-4-fluoro-1H-benzimidazol-5-yl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 175384617
tert-butyl N-[cyclopentyl-(6-ethenyl-5-methoxy-1H-benzimidazol-2-yl)methyl]carbamate
CID 130405219
cyclooctyl-[4-fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)-pyridin-4-ylmethyl]-1H-benzimidazol-2-yl]methanamine
CID 142620924
benzyl N-[(S)-(4,4-difluorocyclohexyl)-[4-fluoro-5-[3,4,4-trifluoro-1-[(2-fluoro-2-methylpropyl)amino]-1-oxobutan-2-yl]-1H-benzimidazol-2-yl]methyl]carbamate
CID 175384745
tert-butyl N-[(S)-cyano-(4-fluorophenyl)methyl]carbamate
CID 51723373
methyl N-[[4-(cyanomethyl)cyclohexyl]-(3H-imidazo[4,5-c][1,5]naphthyridin-2-yl)methyl]carbamate
CID 71212621
tert-butyl N-[cyclopropyl-(2-fluoro-4-methylphenyl)methyl]carbamate
CID 123190333
tert-butyl N-[1-cyclohexyl-2-(methylamino)prop-2-enyl]carbamate
CID 142933904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate (CID 142620669) is tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate is CC(C)(C)OC(=O)NC(c1nc2c(F)c(C(C#N)c3ccncc3)ccc2[nH]1)C1CCCCCCC1.
What is the InChIKey of tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate?
The InChIKey is SUJSFFBWJZXETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O2/c1-28(2,3)36-27(35)34-24(19-9-7-5-4-6-8-10-19)26-32-22-12-11-20(23(29)25(22)33-26)21(17-30)18-13-15-31-16-14-18/h11-16,19,21,24H,4-10H2,1-3H3,(H,32,33)(H,34,35).
What are the key properties of tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate?
tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate has a molecular weight of 491.61 g/mol, XLogP of 6.68, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[cyano(pyridin-4-yl)methyl]-4-fluoro-1H-benzimidazol-2-yl]-cyclooctylmethyl]carbamate is sourced from PubChem (CID 142620669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).