tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate

C26H28F3N5O3 — CID 90176232

IUPACtert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
SMILESCN(C)/C=N/C(=O)c1ccn2c3c(nc2c1)C[C@H](c1cc(F)c(F)cc1F)[C@@H](NC(=O)OC(C)(C)C)C3
InChIInChI=1S/C26H28F3N5O3/c1-26(2,3)37-25(36)32-20-12-22-21(10-16(20)15-9-18(28)19(29)11-17(15)27)31-23-8-14(6-7-34(22)23)24(35)30-13-33(4)5/h6-9,11,13,16,20H,10,12H2,1-5H3,(H,32,36)/b30-13+/t16-,20+/m1/s1
InChIKeyNOYVZUOLFTYMHC-VUWZVZDHSA-N
MW515.54 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate

tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate (PubChem CID 90176232) has the molecular formula C26H28F3N5O3 and a molecular weight of 515.54 g/mol. Its IUPAC name is tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
PubChem CID90176232
Molecular FormulaC26H28F3N5O3
Molecular Weight515.54 g/mol
Exact Mass515.21
IUPAC Nametert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
SMILESCN(C)/C=N/C(=O)c1ccn2c3c(nc2c1)C[C@H](c1cc(F)c(F)cc1F)[C@@H](NC(=O)OC(C)(C)C)C3
InChIInChI=1S/C26H28F3N5O3/c1-26(2,3)37-25(36)32-20-12-22-21(10-16(20)15-9-18(28)19(29)11-17(15)27)31-23-8-14(6-7-34(22)23)24(35)30-13-33(4)5/h6-9,11,13,16,20H,10,12H2,1-5H3,(H,32,36)/b30-13+/t16-,20+/m1/s1
InChIKeyNOYVZUOLFTYMHC-VUWZVZDHSA-N
XLogP4.26
TPSA88.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.54
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(7R,8S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
CID 118423178
tert-butyl N-[3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
CID 123319919
tert-butyl N-[(7R,8S)-3-(1,2,4-oxadiazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate
CID 118423179
N,8-dimethyl-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole-3-carboxamide
CID 123375076
tert-butyl N-[(11R,12R)-4-oxido-11-(2,4,5-trifluorophenyl)-1,8-diaza-4-azoniatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraen-12-yl]carbamate
CID 86617467
8-methyl-3-(2H-tetrazol-5-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazole
CID 123890595
(7R,8S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-amine
CID 74762859
tert-butyl N-[(3S)-5-oxo-2-(2,4,5-trifluorophenyl)oxan-3-yl]carbamate
CID 59215138
tert-butyl N-[(1R)-6,7-difluoro-1,2-dihydronaphthalen-1-yl]carbamate
CID 138979618
tert-butyl N-[2-(3,4-difluorophenyl)cyclopropyl]carbamate
CID 76555314
tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 123710983
tert-butyl N-[(2R,3S)-5-morpholin-4-yl-2-(2,4,5-trifluorophenyl)-3,4-dihydro-2H-pyran-3-yl]carbamate
CID 118613918

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The IUPAC name of tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate (CID 90176232) is tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate is CN(C)/C=N/C(=O)c1ccn2c3c(nc2c1)C[C@H](c1cc(F)c(F)cc1F)[C@@H](NC(=O)OC(C)(C)C)C3.
What is the InChIKey of tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
The InChIKey is NOYVZUOLFTYMHC-VUWZVZDHSA-N. The full InChI is InChI=1S/C26H28F3N5O3/c1-26(2,3)37-25(36)32-20-12-22-21(10-16(20)15-9-18(28)19(29)11-17(15)27)31-23-8-14(6-7-34(22)23)24(35)30-13-33(4)5/h6-9,11,13,16,20H,10,12H2,1-5H3,(H,32,36)/b30-13+/t16-,20+/m1/s1.
What are the key properties of tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate?
tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate has a molecular weight of 515.54 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(7R,8S)-3-(dimethylaminomethylidenecarbamoyl)-7-(2,4,5-trifluorophenyl)-6,7,8,9-tetrahydropyrido[1,2-a]benzimidazol-8-yl]carbamate is sourced from PubChem (CID 90176232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).