tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate

C42H41F5N4O4 — CID 10234190

IUPACtert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1
InChIInChI=1S/C42H41F5N4O4/c1-41(2,3)55-40(54)49-22-19-32(20-23-49)50(25-27-9-11-28(12-10-27)29-13-16-31(17-14-29)42(45,46)47)37(53)26-51-33(18-15-30-6-4-8-35(43)38(30)44)24-36(52)34-7-5-21-48-39(34)51/h4-14,16-17,21,24,32H,15,18-20,22-23,25-26H2,1-3H3
InChIKeyYCOYFZBFVJLFIM-UHFFFAOYSA-N
MW760.80 g/mol
LogP8.57
Rot. Bonds9

About tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate

tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 10234190) has the molecular formula C42H41F5N4O4 and a molecular weight of 760.80 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID10234190
Molecular FormulaC42H41F5N4O4
Molecular Weight760.80 g/mol
Exact Mass760.30
IUPAC Nametert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1
InChIInChI=1S/C42H41F5N4O4/c1-41(2,3)55-40(54)49-22-19-32(20-23-49)50(25-27-9-11-28(12-10-27)29-13-16-31(17-14-29)42(45,46)47)37(53)26-51-33(18-15-30-6-4-8-35(43)38(30)44)24-36(52)34-7-5-21-48-39(34)51/h4-14,16-17,21,24,32H,15,18-20,22-23,25-26H2,1-3H3
InChIKeyYCOYFZBFVJLFIM-UHFFFAOYSA-N
XLogP8.57
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500760.80
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate (CID 10234190) is tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3cccnc32)CC1.
What is the InChIKey of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is YCOYFZBFVJLFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41F5N4O4/c1-41(2,3)55-40(54)49-22-19-32(20-23-49)50(25-27-9-11-28(12-10-27)29-13-16-31(17-14-29)42(45,46)47)37(53)26-51-33(18-15-30-6-4-8-35(43)38(30)44)24-36(52)34-7-5-21-48-39(34)51/h4-14,16-17,21,24,32H,15,18-20,22-23,25-26H2,1-3H3.
What are the key properties of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 760.80 g/mol, XLogP of 8.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-oxo-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 10234190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).