ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

C35H32F6N4O6 — CID 91936811

IUPACethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CC[C@@H](Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=O)c3=O)CC1C[C@@H](Nc1c(Nc3ccc(C(F)(F)F)cc3)c(=O)c1=O)CC2
InChIInChI=1S/C35H32F6N4O6/c1-2-51-32(50)33-13-11-22(44-26-24(28(46)30(26)48)42-20-7-3-17(4-8-20)34(36,37)38)15-19(33)16-23(12-14-33)45-27-25(29(47)31(27)49)43-21-9-5-18(6-10-21)35(39,40)41/h3-10,19,22-23,42-45H,2,11-16H2,1H3/t19?,22-,23+,33?
InChIKeySTRQRHAWLTWLCG-BPWFXGJPSA-N
MW718.65 g/mol
LogP6.20
Rot. Bonds10

About ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate

ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 91936811) has the molecular formula C35H32F6N4O6 and a molecular weight of 718.65 g/mol. Its IUPAC name is ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.

Molecular Properties

Compound Nameethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID91936811
Molecular FormulaC35H32F6N4O6
Molecular Weight718.65 g/mol
Exact Mass718.22
IUPAC Nameethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CC[C@@H](Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=O)c3=O)CC1C[C@@H](Nc1c(Nc3ccc(C(F)(F)F)cc3)c(=O)c1=O)CC2
InChIInChI=1S/C35H32F6N4O6/c1-2-51-32(50)33-13-11-22(44-26-24(28(46)30(26)48)42-20-7-3-17(4-8-20)34(36,37)38)15-19(33)16-23(12-14-33)45-27-25(29(47)31(27)49)43-21-9-5-18(6-10-21)35(39,40)41/h3-10,19,22-23,42-45H,2,11-16H2,1H3/t19?,22-,23+,33?
InChIKeySTRQRHAWLTWLCG-BPWFXGJPSA-N
XLogP6.20
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.65
LogP ≤ 56.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The IUPAC name of ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 91936811) is ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate.
What is the SMILES notation for ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The canonical SMILES for ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is CCOC(=O)C12CC[C@@H](Nc3c(Nc4ccc(C(F)(F)F)cc4)c(=O)c3=O)CC1C[C@@H](Nc1c(Nc3ccc(C(F)(F)F)cc3)c(=O)c1=O)CC2.
What is the InChIKey of ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is STRQRHAWLTWLCG-BPWFXGJPSA-N. The full InChI is InChI=1S/C35H32F6N4O6/c1-2-51-32(50)33-13-11-22(44-26-24(28(46)30(26)48)42-20-7-3-17(4-8-20)34(36,37)38)15-19(33)16-23(12-14-33)45-27-25(29(47)31(27)49)43-21-9-5-18(6-10-21)35(39,40)41/h3-10,19,22-23,42-45H,2,11-16H2,1H3/t19?,22-,23+,33?.
What are the key properties of ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 718.65 g/mol, XLogP of 6.20, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,7R)-2,7-bis[[3,4-dioxo-2-[4-(trifluoromethyl)anilino]cyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 91936811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).