tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate

C36H44ClF2N7O6 — CID 166498474

IUPACtert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(CCNC(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C36H44ClF2N7O6/c1-36(2,3)52-35(50)40-12-15-44-13-10-22(11-14-44)33(48)45-16-18-46(19-17-45)34(49)24-7-6-23(20-26(24)37)42-32(47)31-41-21-27(43(31)4)25-8-9-28(51-5)30(39)29(25)38/h6-9,20-22H,10-19H2,1-5H3,(H,40,50)(H,42,47)
InChIKeyOILYQVPOCTUHQG-UHFFFAOYSA-N
MW744.24 g/mol
LogP4.80
Rot. Bonds9

About tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate

tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate (PubChem CID 166498474) has the molecular formula C36H44ClF2N7O6 and a molecular weight of 744.24 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate
PubChem CID166498474
Molecular FormulaC36H44ClF2N7O6
Molecular Weight744.24 g/mol
Exact Mass743.30
IUPAC Nametert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate
SMILESCOc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(CCNC(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F
InChIInChI=1S/C36H44ClF2N7O6/c1-36(2,3)52-35(50)40-12-15-44-13-10-22(11-14-44)33(48)45-16-18-46(19-17-45)34(49)24-7-6-23(20-26(24)37)42-32(47)31-41-21-27(43(31)4)25-8-9-28(51-5)30(39)29(25)38/h6-9,20-22H,10-19H2,1-5H3,(H,40,50)(H,42,47)
InChIKeyOILYQVPOCTUHQG-UHFFFAOYSA-N
XLogP4.80
TPSA138.34 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500744.24
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate (CID 166498474) is tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate is COc1ccc(-c2cnc(C(=O)Nc3ccc(C(=O)N4CCN(C(=O)C5CCN(CCNC(=O)OC(C)(C)C)CC5)CC4)c(Cl)c3)n2C)c(F)c1F.
What is the InChIKey of tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate?
The InChIKey is OILYQVPOCTUHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClF2N7O6/c1-36(2,3)52-35(50)40-12-15-44-13-10-22(11-14-44)33(48)45-16-18-46(19-17-45)34(49)24-7-6-23(20-26(24)37)42-32(47)31-41-21-27(43(31)4)25-8-9-28(51-5)30(39)29(25)38/h6-9,20-22H,10-19H2,1-5H3,(H,40,50)(H,42,47).
What are the key properties of tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate?
tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate has a molecular weight of 744.24 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[4-[2-chloro-4-[[5-(2,3-difluoro-4-methoxyphenyl)-1-methylimidazole-2-carbonyl]amino]benzoyl]piperazine-1-carbonyl]piperidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 166498474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).