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

C43H43F5N4O3 — CID 89000874

IUPACtert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
SMILESC=C1C=C(CCc2cccc(F)c2F)N(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C43H43F5N4O3/c1-28-25-35(19-16-32-7-5-9-37(44)39(32)45)52(40-36(28)8-6-22-49-40)27-38(53)51(34-20-23-50(24-21-34)41(54)55-42(2,3)4)26-29-10-12-30(13-11-29)31-14-17-33(18-15-31)43(46,47)48/h5-15,17-18,22,25,34H,1,16,19-21,23-24,26-27H2,2-4H3
InChIKeyZIVCODYPWUKBKR-UHFFFAOYSA-N
MW758.83 g/mol
LogP9.82
Rot. Bonds9

About tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-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-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate (PubChem CID 89000874) has the molecular formula C43H43F5N4O3 and a molecular weight of 758.83 g/mol. Its IUPAC name is tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-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-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
PubChem CID89000874
Molecular FormulaC43H43F5N4O3
Molecular Weight758.83 g/mol
Exact Mass758.33
IUPAC Nametert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate
SMILESC=C1C=C(CCc2cccc(F)c2F)N(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21
InChIInChI=1S/C43H43F5N4O3/c1-28-25-35(19-16-32-7-5-9-37(44)39(32)45)52(40-36(28)8-6-22-49-40)27-38(53)51(34-20-23-50(24-21-34)41(54)55-42(2,3)4)26-29-10-12-30(13-11-29)31-14-17-33(18-15-31)43(46,47)48/h5-15,17-18,22,25,34H,1,16,19-21,23-24,26-27H2,2-4H3
InChIKeyZIVCODYPWUKBKR-UHFFFAOYSA-N
XLogP9.82
TPSA65.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 59.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-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-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate (CID 89000874) is tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-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-methylidene-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-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate is C=C1C=C(CCc2cccc(F)c2F)N(CC(=O)N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C2CCN(C(=O)OC(C)(C)C)CC2)c2ncccc21.
What is the InChIKey of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate?
The InChIKey is ZIVCODYPWUKBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H43F5N4O3/c1-28-25-35(19-16-32-7-5-9-37(44)39(32)45)52(40-36(28)8-6-22-49-40)27-38(53)51(34-20-23-50(24-21-34)41(54)55-42(2,3)4)26-29-10-12-30(13-11-29)31-14-17-33(18-15-31)43(46,47)48/h5-15,17-18,22,25,34H,1,16,19-21,23-24,26-27H2,2-4H3.
What are the key properties of tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-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-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate has a molecular weight of 758.83 g/mol, XLogP of 9.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[2-[2-(2,3-difluorophenyl)ethyl]-4-methylidene-1,8-naphthyridin-1-yl]acetyl]-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 89000874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).