tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate

C36H37FN4O4 — CID 175432158

IUPACtert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1c(=O)n(-c2ccc(OC(c3ccccc3)c3ccccc3)nc2)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C36H37FN4O4/c1-36(2,3)45-35(43)40-20-19-28(29(37)23-40)26-15-17-30-31(21-26)39(4)34(42)41(30)27-16-18-32(38-22-27)44-33(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21-22,28-29,33H,19-20,23H2,1-4H3
InChIKeyOUNKCWVTOWCMRZ-UHFFFAOYSA-N
MW608.71 g/mol
LogP6.96
Rot. Bonds6

About tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate

tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 175432158) has the molecular formula C36H37FN4O4 and a molecular weight of 608.71 g/mol. Its IUPAC name is tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID175432158
Molecular FormulaC36H37FN4O4
Molecular Weight608.71 g/mol
Exact Mass608.28
IUPAC Nametert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1c(=O)n(-c2ccc(OC(c3ccccc3)c3ccccc3)nc2)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C36H37FN4O4/c1-36(2,3)45-35(43)40-20-19-28(29(37)23-40)26-15-17-30-31(21-26)39(4)34(42)41(30)27-16-18-32(38-22-27)44-33(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21-22,28-29,33H,19-20,23H2,1-4H3
InChIKeyOUNKCWVTOWCMRZ-UHFFFAOYSA-N
XLogP6.96
TPSA78.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 156508122
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
tert-butyl (3S)-3-fluoro-4-[1-[1-[(4-methoxyphenyl)methyl]-2,6-dioxopiperidin-3-yl]-3-methyl-2-oxobenzimidazol-5-yl]piperidine-1-carboxylate
CID 176612071
tert-butyl 4-[3-(2,4-dioxo-1,3-diazinan-1-yl)-1-methylindazol-6-yl]-3-fluoropiperidine-1-carboxylate
CID 156506347
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S)-3-[3-[6-(4-methoxycarbonylphenyl)-3-pyridinyl]-2-oxobenzimidazol-1-yl]pyrrolidine-1-carboxylate
CID 156762938
tert-butyl (3S,4R)-4-(4-butoxyphenyl)-3-fluoropiperidine-1-carboxylate
CID 118221140
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl 4-(3,4-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596037
tert-butyl 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate (CID 175432158) is tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate is Cn1c(=O)n(-c2ccc(OC(c3ccccc3)c3ccccc3)nc2)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21.
What is the InChIKey of tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is OUNKCWVTOWCMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37FN4O4/c1-36(2,3)45-35(43)40-20-19-28(29(37)23-40)26-15-17-30-31(21-26)39(4)34(42)41(30)27-16-18-32(38-22-27)44-33(24-11-7-5-8-12-24)25-13-9-6-10-14-25/h5-18,21-22,28-29,33H,19-20,23H2,1-4H3.
What are the key properties of tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 608.71 g/mol, XLogP of 6.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175432158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).