tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

C35H44F2N4O6 — CID 171840486

IUPACtert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1N1CCCCC1=O
InChIInChI=1S/C35H44F2N4O6/c1-22-17-29(45-5)26(24-12-14-41(32(22)24)34(44)47-35(2,3)4)19-39-16-15-38(21-30(36)37)20-28(39)23-10-11-25(33(43)46-6)27(18-23)40-13-8-7-9-31(40)42/h10-12,14,17-18,28,30H,7-9,13,15-16,19-21H2,1-6H3
InChIKeyDLFUCUAHIAZMJI-UHFFFAOYSA-N
MW654.76 g/mol
LogP6.17
Rot. Bonds8

About tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate

tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (PubChem CID 171840486) has the molecular formula C35H44F2N4O6 and a molecular weight of 654.76 g/mol. Its IUPAC name is tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
PubChem CID171840486
Molecular FormulaC35H44F2N4O6
Molecular Weight654.76 g/mol
Exact Mass654.32
IUPAC Nametert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
SMILESCOC(=O)c1ccc(C2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1N1CCCCC1=O
InChIInChI=1S/C35H44F2N4O6/c1-22-17-29(45-5)26(24-12-14-41(32(22)24)34(44)47-35(2,3)4)19-39-16-15-38(21-30(36)37)20-28(39)23-10-11-25(33(43)46-6)27(18-23)40-13-8-7-9-31(40)42/h10-12,14,17-18,28,30H,7-9,13,15-16,19-21H2,1-6H3
InChIKeyDLFUCUAHIAZMJI-UHFFFAOYSA-N
XLogP6.17
TPSA93.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.76
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2,2,2-trifluoroethylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840412
tert-butyl 4-[[(2R)-4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(propanoylamino)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840534
tert-butyl 4-[[(2S)-2-[3-[(3,3-difluorocyclobutyl)amino]-4-methoxycarbonylphenyl]-4-(2,2-difluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840561
tert-butyl 4-[[2-(3-hydroxy-4-methoxycarbonylphenyl)-4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840164
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[(2E,4Z)-6-methylhepta-2,4-dien-3-yl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 171840286
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
tert-butyl 4-[[4-benzoyloxy-2-(3-hydroxy-4-methoxycarbonylphenyl)piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 175627054
tert-butyl 5-hydroxy-4-[[2-[4-methoxycarbonyl-3-(trifluoromethylsulfonyloxy)phenyl]-4-(3,3,3-trifluoropropyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 175624711
tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate (CID 171840486) is tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is COC(=O)c1ccc(C2CN(CC(F)F)CCN2Cc2c(OC)cc(C)c3c2ccn3C(=O)OC(C)(C)C)cc1N1CCCCC1=O.
What is the InChIKey of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
The InChIKey is DLFUCUAHIAZMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N4O6/c1-22-17-29(45-5)26(24-12-14-41(32(22)24)34(44)47-35(2,3)4)19-39-16-15-38(21-30(36)37)20-28(39)23-10-11-25(33(43)46-6)27(18-23)40-13-8-7-9-31(40)42/h10-12,14,17-18,28,30H,7-9,13,15-16,19-21H2,1-6H3.
What are the key properties of tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate?
tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate has a molecular weight of 654.76 g/mol, XLogP of 6.17, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(2,2-difluoroethyl)-2-[4-methoxycarbonyl-3-(2-oxopiperidin-1-yl)phenyl]piperazin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate is sourced from PubChem (CID 171840486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).