tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

C29H36BrFN4O3 — CID 77191094

IUPACtert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C29H36BrFN4O3/c1-29(2,3)38-28(37)32-23(17-20-10-12-22(30)13-11-20)18-26(36)34-15-6-7-21(19-34)27-33-24-8-4-5-9-25(24)35(27)16-14-31/h4-5,8-13,21,23H,6-7,14-19H2,1-3H3,(H,32,37)
InChIKeyKVPPAYBOVHIAES-UHFFFAOYSA-N
MW587.53 g/mol
LogP6.00
Rot. Bonds8

About tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate

tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (PubChem CID 77191094) has the molecular formula C29H36BrFN4O3 and a molecular weight of 587.53 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
PubChem CID77191094
Molecular FormulaC29H36BrFN4O3
Molecular Weight587.53 g/mol
Exact Mass586.20
IUPAC Nametert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1
InChIInChI=1S/C29H36BrFN4O3/c1-29(2,3)38-28(37)32-23(17-20-10-12-22(30)13-11-20)18-26(36)34-15-6-7-21(19-34)27-33-24-8-4-5-9-25(24)35(27)16-14-31/h4-5,8-13,21,23H,6-7,14-19H2,1-3H3,(H,32,37)
InChIKeyKVPPAYBOVHIAES-UHFFFAOYSA-N
XLogP6.00
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.53
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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N-[(1S)-3-[4-(2-methylbenzimidazol-1-yl)-1-piperidyl]-1-phenyl-propyl]cyclobutanecarboxamide
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US11141403, Example 12
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate (CID 77191094) is tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CC(=O)N1CCCC(c2nc3ccccc3n2CCF)C1)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
The InChIKey is KVPPAYBOVHIAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36BrFN4O3/c1-29(2,3)38-28(37)32-23(17-20-10-12-22(30)13-11-20)18-26(36)34-15-6-7-21(19-34)27-33-24-8-4-5-9-25(24)35(27)16-14-31/h4-5,8-13,21,23H,6-7,14-19H2,1-3H3,(H,32,37).
What are the key properties of tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate?
tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate has a molecular weight of 587.53 g/mol, XLogP of 6.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromophenyl)-4-[3-[1-(2-fluoroethyl)benzimidazol-2-yl]piperidin-1-yl]-4-oxobutan-2-yl]carbamate is sourced from PubChem (CID 77191094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).