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

C37H30F12N4O6 — CID 91936814

IUPACethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CC[C@@H](Nc3c(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c3=O)CC1C[C@@H](Nc1c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c1=O)CC2
InChIInChI=1S/C37H30F12N4O6/c1-2-59-32(58)33-5-3-20(50-24-26(30(56)28(24)54)52-22-11-16(34(38,39)40)7-17(12-22)35(41,42)43)9-15(33)10-21(4-6-33)51-25-27(31(57)29(25)55)53-23-13-18(36(44,45)46)8-19(14-23)37(47,48)49/h7-8,11-15,20-21,50-53H,2-6,9-10H2,1H3/t15?,20-,21+,33?
InChIKeyRCDDYFBBYQQEFH-OHZDXCFESA-N
MW854.64 g/mol
LogP8.24
Rot. Bonds10

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

ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (PubChem CID 91936814) has the molecular formula C37H30F12N4O6 and a molecular weight of 854.64 g/mol. Its IUPAC name is ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-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[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
PubChem CID91936814
Molecular FormulaC37H30F12N4O6
Molecular Weight854.64 g/mol
Exact Mass854.20
IUPAC Nameethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
SMILESCCOC(=O)C12CC[C@@H](Nc3c(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c3=O)CC1C[C@@H](Nc1c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c1=O)CC2
InChIInChI=1S/C37H30F12N4O6/c1-2-59-32(58)33-5-3-20(50-24-26(30(56)28(24)54)52-22-11-16(34(38,39)40)7-17(12-22)35(41,42)43)9-15(33)10-21(4-6-33)51-25-27(31(57)29(25)55)53-23-13-18(36(44,45)46)8-19(14-23)37(47,48)49/h7-8,11-15,20-21,50-53H,2-6,9-10H2,1H3/t15?,20-,21+,33?
InChIKeyRCDDYFBBYQQEFH-OHZDXCFESA-N
XLogP8.24
TPSA142.70 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500854.64
LogP ≤ 58.24
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[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate with MolForge

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Related Compounds

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
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1R,2R)-2-(dipentylamino)cyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 71507867
ethyl (2R,7S)-2,7-bis[(4-nitrophenyl)carbamoylamino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate
CID 91936818
3-[[3,4-dioxo-2-[[4-[4-(trifluoromethyl)phenoxy]cyclohexyl]amino]cyclobuten-1-yl]amino]-5-(trifluoromethyl)benzonitrile
CID 164517084
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
CID 57409391
N-[(1R,2R)-2-[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]cyclohexyl]-4-methylbenzenesulfonamide
CID 118652868
3-[3,5-bis(trifluoromethyl)anilino]-4-[[(1S,2S)-2-piperidin-1-ylcyclohexyl]amino]cyclobut-3-ene-1,2-dione
CID 66559351
3-[3,5-bis(trifluoromethyl)anilino]-4-[(1S,2R)-2-(dimethylamino)cyclohexyl]cyclobut-3-ene-1,2-dione
CID 132527776
(R)-N-[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]-2-methylpropane-2-sulfinamide
CID 163198424
ethyl 1-[[3,5-bis(trifluoromethyl)phenyl]carbamoyl]piperidine-3-carboxylate
CID 3792100
N-cyclopropyl-3,5-bis(trifluoromethyl)aniline
CID 86655697
methyl 3-[4-[3-[[2-(cyclopropylamino)-3,4-dioxocyclobuten-1-yl]amino]phenyl]phenoxy]-2-(ethoxycarbonylamino)propanoate
CID 18614429

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-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[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate (CID 91936814) is ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-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[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-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[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is CCOC(=O)C12CC[C@@H](Nc3c(Nc4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(=O)c3=O)CC1C[C@@H](Nc1c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c1=O)CC2.
What is the InChIKey of ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
The InChIKey is RCDDYFBBYQQEFH-OHZDXCFESA-N. The full InChI is InChI=1S/C37H30F12N4O6/c1-2-59-32(58)33-5-3-20(50-24-26(30(56)28(24)54)52-22-11-16(34(38,39)40)7-17(12-22)35(41,42)43)9-15(33)10-21(4-6-33)51-25-27(31(57)29(25)55)53-23-13-18(36(44,45)46)8-19(14-23)37(47,48)49/h7-8,11-15,20-21,50-53H,2-6,9-10H2,1H3/t15?,20-,21+,33?.
What are the key properties of ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate?
ethyl (2S,7R)-2,7-bis[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate has a molecular weight of 854.64 g/mol, XLogP of 8.24, 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[[2-[3,5-bis(trifluoromethyl)anilino]-3,4-dioxocyclobuten-1-yl]amino]-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalene-4a-carboxylate is sourced from PubChem (CID 91936814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).