tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate

C29H33F2N5O5 — CID 126688391

IUPACtert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C29H33F2N5O5/c1-29(2,3)41-28(39)34-11-9-20(10-12-34)36-23-8-7-21(35-13-14-40-17-24(35)37)16-22(23)32-27(36)33-26(38)19-6-4-5-18(15-19)25(30)31/h4-8,15-16,20,25H,9-14,17H2,1-3H3,(H,32,33,38)
InChIKeyIFOBSJQPTLTCHP-UHFFFAOYSA-N
MW569.61 g/mol
LogP5.16
Rot. Bonds5

About tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate (PubChem CID 126688391) has the molecular formula C29H33F2N5O5 and a molecular weight of 569.61 g/mol. Its IUPAC name is tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate
PubChem CID126688391
Molecular FormulaC29H33F2N5O5
Molecular Weight569.61 g/mol
Exact Mass569.24
IUPAC Nametert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1
InChIInChI=1S/C29H33F2N5O5/c1-29(2,3)41-28(39)34-11-9-20(10-12-34)36-23-8-7-21(35-13-14-40-17-24(35)37)16-22(23)32-27(36)33-26(38)19-6-4-5-18(15-19)25(30)31/h4-8,15-16,20,25H,9-14,17H2,1-3H3,(H,32,33,38)
InChIKeyIFOBSJQPTLTCHP-UHFFFAOYSA-N
XLogP5.16
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.61
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1-(3-amino-3-oxopropyl)-5-(N-methylcyclohexanecarboxamido)-1H-benzo[d]imidazol-2-yl)-3-methylbenzamide
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CID 46880098
N-[5-methyl-1-(1-prop-2-enoylpiperidin-3-yl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
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N-(3,4-dihydro-1H-[1,4]oxazino[4,3-a]benzimidazol-8-yl)benzamide
CID 665995
4-fluoro-N-[1-methyl-2-(4-morpholinylmethyl)-1H-benzimidazol-5-yl]benzamide
CID 1251870
Ethyl 4-{[5-(3-methylbenzamido)-1-(propan-2-YL)-1H-1,3-benzodiazol-2-YL]methyl}piperazine-1-carboxylate
CID 16015036
Ethyl 4-{[5-(4-fluorobenzamido)-1-(propan-2-YL)-1H-1,3-benzodiazol-2-YL]methyl}piperazine-1-carboxylate
CID 16015064
N-{2-[(4-acetylpiperazin-1-yl)methyl]-1-methyl-1H-benzimidazol-5-yl}-4-fluorobenzamide
CID 1507923
1-{[2-Methyl-3-(trifluoromethyl)phenyl]methyl}-6-(4-morpholinyl)-2-(trifluoromethyl)-1H-benzimidazole-4-carboxamide
CID 56960266
US10213427, Example 4
CID 57386157
N-[6-methyl-5-[2-[(4S)-4-methyl-2-oxo-1,3-oxazolidin-3-yl]-6-morpholin-4-ylpyrimidin-4-yl]pyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 90456505
N-(4-methyl-3-(1-(6-morpholinopyrimidin-4-yl)-1H-benzo[d]imidazol-2-ylamino)phenyl)-3-(trifluoromethyl)benzamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate (CID 126688391) is tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)F)c3)nc3cc(N4CCOCC4=O)ccc32)CC1.
What is the InChIKey of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
The InChIKey is IFOBSJQPTLTCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F2N5O5/c1-29(2,3)41-28(39)34-11-9-20(10-12-34)36-23-8-7-21(35-13-14-40-17-24(35)37)16-22(23)32-27(36)33-26(38)19-6-4-5-18(15-19)25(30)31/h4-8,15-16,20,25H,9-14,17H2,1-3H3,(H,32,33,38).
What are the key properties of tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate has a molecular weight of 569.61 g/mol, XLogP of 5.16, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[[3-(difluoromethyl)benzoyl]amino]-5-(3-oxomorpholin-4-yl)benzimidazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 126688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).