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

C37H39FN4O5 — CID 156508122

IUPACtert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C37H39FN4O5/c1-37(2,3)47-36(44)41-20-19-28(29(38)22-41)27-15-16-30-32(21-27)40(4)35(43)42(30)31-17-18-33(45-23-25-11-7-5-8-12-25)39-34(31)46-24-26-13-9-6-10-14-26/h5-18,21,28-29H,19-20,22-24H2,1-4H3
InChIKeyRSUCVXNWQYOLRW-UHFFFAOYSA-N
MW638.74 g/mol
LogP6.94
Rot. Bonds8

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

tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate (PubChem CID 156508122) has the molecular formula C37H39FN4O5 and a molecular weight of 638.74 g/mol. Its IUPAC name is tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
PubChem CID156508122
Molecular FormulaC37H39FN4O5
Molecular Weight638.74 g/mol
Exact Mass638.29
IUPAC Nametert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
SMILESCn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21
InChIInChI=1S/C37H39FN4O5/c1-37(2,3)47-36(44)41-20-19-28(29(38)22-41)27-15-16-30-32(21-27)40(4)35(43)42(30)31-17-18-33(45-23-25-11-7-5-8-12-25)39-34(31)46-24-26-13-9-6-10-14-26/h5-18,21,28-29H,19-20,22-24H2,1-4H3
InChIKeyRSUCVXNWQYOLRW-UHFFFAOYSA-N
XLogP6.94
TPSA87.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.74
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-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 3-[[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]amino]azetidine-1-carboxylate
CID 156508191
tert-butyl 4-[1-(6-benzhydryloxy-3-pyridinyl)-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate
CID 175432158
tert-butyl N-[[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]piperidin-4-yl]methyl]carbamate
CID 156507454
2-[1-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-methylpiperidin-4-yl]acetic acid
CID 166549512
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 (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
2-[4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3,5-dimethylpyrazol-1-yl]acetic acid
CID 166549681
tert-butyl (4S)-3-fluoro-4-(4-hydroxyphenyl)piperidine-1-carboxylate;ethane
CID 144885917
4-[3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 83855966
tert-butyl (3R,4R)-3-hydroxy-4-(4-phenylmethoxyphenyl)piperidine-1-carboxylate
CID 52910991
tert-butyl 4-[[1-[4-[2,6-bis(phenylmethoxy)pyridine-3-carboximidoyl]-3-(methylamino)phenyl]piperidin-4-yl]methyl]-3-fluoropiperidine-1-carboxylate
CID 178161700
tert-butyl 4-[4-[2,6-bis(phenylmethoxy)-3-pyridinyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 166168823

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate (CID 156508122) is tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate is Cn1c(=O)n(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(C3CCN(C(=O)OC(C)(C)C)CC3F)cc21.
What is the InChIKey of tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is RSUCVXNWQYOLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39FN4O5/c1-37(2,3)47-36(44)41-20-19-28(29(38)22-41)27-15-16-30-32(21-27)40(4)35(43)42(30)31-17-18-33(45-23-25-11-7-5-8-12-25)39-34(31)46-24-26-13-9-6-10-14-26/h5-18,21,28-29H,19-20,22-24H2,1-4H3.
What are the key properties of tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 638.74 g/mol, XLogP of 6.94, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[2,6-bis(phenylmethoxy)-3-pyridinyl]-3-methyl-2-oxobenzimidazol-5-yl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 156508122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).