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

C33H33F6N3O3Si — CID 57409391

IUPAC3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33F6N3O3Si/c1-31(2,3)46(25-10-6-4-7-11-25,26-12-8-5-9-13-26)45-19-24-17-23(18-40-24)42-28-27(29(43)30(28)44)41-22-15-20(32(34,35)36)14-21(16-22)33(37,38)39/h4-16,23-24,40-42H,17-19H2,1-3H3/t23-,24+/m1/s1
InChIKeySCIAWZQBSDTGRC-RPWUZVMVSA-N
MW661.72 g/mol
LogP5.78
Rot. Bonds9

About 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

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 (PubChem CID 57409391) has the molecular formula C33H33F6N3O3Si and a molecular weight of 661.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID57409391
Molecular FormulaC33H33F6N3O3Si
Molecular Weight661.72 g/mol
Exact Mass661.22
IUPAC Name3-[3,5-bis(trifluoromethyl)anilino]-4-[[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)[Si](OC[C@@H]1C[C@@H](Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)CN1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H33F6N3O3Si/c1-31(2,3)46(25-10-6-4-7-11-25,26-12-8-5-9-13-26)45-19-24-17-23(18-40-24)42-28-27(29(43)30(28)44)41-22-15-20(32(34,35)36)14-21(16-22)33(37,38)39/h4-16,23-24,40-42H,17-19H2,1-3H3/t23-,24+/m1/s1
InChIKeySCIAWZQBSDTGRC-RPWUZVMVSA-N
XLogP5.78
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.72
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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

Launch Full Analysis

Related Compounds

(3R,5S)-N-[[3,5-bis(trifluoromethyl)phenyl]sulfamoyl]-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-amine
CID 57409390
1-[3,5-bis(trifluoromethyl)phenyl]-3-[(3R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]urea
CID 57409494
5-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-2-one
CID 58011546
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
[(3S,4R)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidin-3-yl]methanol
CID 178119164
cis-(1R,2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde;cis-(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopropane-1-carbaldehyde
CID 162119958
tert-butyl-[[(3R)-morpholin-3-yl]methoxy]-diphenylsilane;hydrochloride
CID 131732786
(3S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyloxolan-2-one
CID 71234875
(1R,4S,5S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-oxabicyclo[3.1.0]hexan-2-one
CID 11035946
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methylidenepyrrolidin-2-one
CID 164561891
[(3R)-5-benzylpyrrolidin-3-yl]oxy-tert-butyl-diphenylsilane
CID 174429442
(E)-6-[tert-butyl(diphenyl)silyl]oxy-2-[3-(trifluoromethyl)phenyl]hex-3-en-2-ol
CID 11260512

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)[Si](OC[C@@H]1C[C@@H](Nc2c(Nc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c(=O)c2=O)CN1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SCIAWZQBSDTGRC-RPWUZVMVSA-N. The full InChI is InChI=1S/C33H33F6N3O3Si/c1-31(2,3)46(25-10-6-4-7-11-25,26-12-8-5-9-13-26)45-19-24-17-23(18-40-24)42-28-27(29(43)30(28)44)41-22-15-20(32(34,35)36)14-21(16-22)33(37,38)39/h4-16,23-24,40-42H,17-19H2,1-3H3/t23-,24+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 661.72 g/mol, XLogP of 5.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57409391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).