bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

C32H30F6N2O6S2 — CID 57258524

IUPACbis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
SMILESCC(CC(N)OC(=O)C(=O)OC(N)CC(C)(Oc1ccc(C(F)(F)F)cc1)c1cccs1)(Oc1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C32H30F6N2O6S2/c1-29(23-5-3-15-47-23,45-21-11-7-19(8-12-21)31(33,34)35)17-25(39)43-27(41)28(42)44-26(40)18-30(2,24-6-4-16-48-24)46-22-13-9-20(10-14-22)32(36,37)38/h3-16,25-26H,17-18,39-40H2,1-2H3
InChIKeyTXZKUCLNOORWMQ-UHFFFAOYSA-N
MW716.72 g/mol
LogP7.57
Rot. Bonds12

About bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate

bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (PubChem CID 57258524) has the molecular formula C32H30F6N2O6S2 and a molecular weight of 716.72 g/mol. Its IUPAC name is bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.

Molecular Properties

Compound Namebis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
PubChem CID57258524
Molecular FormulaC32H30F6N2O6S2
Molecular Weight716.72 g/mol
Exact Mass716.14
IUPAC Namebis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate
SMILESCC(CC(N)OC(=O)C(=O)OC(N)CC(C)(Oc1ccc(C(F)(F)F)cc1)c1cccs1)(Oc1ccc(C(F)(F)F)cc1)c1cccs1
InChIInChI=1S/C32H30F6N2O6S2/c1-29(23-5-3-15-47-23,45-21-11-7-19(8-12-21)31(33,34)35)17-25(39)43-27(41)28(42)44-26(40)18-30(2,24-6-4-16-48-24)46-22-13-9-20(10-14-22)32(36,37)38/h3-16,25-26H,17-18,39-40H2,1-2H3
InChIKeyTXZKUCLNOORWMQ-UHFFFAOYSA-N
XLogP7.57
TPSA123.10 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.72
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 162567943
propan-2-yl 2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoate
CID 146594149
2-[(2R)-5,5,5-trifluoro-2,4-dimethoxypentan-2-yl]thiophene
CID 162611922
1-(1,1-difluoroethoxy)-4-(trifluoromethyl)benzene
CID 59933429
(2S)-2-amino-N-(2-thiophen-2-ylpropan-2-yl)butanamide
CID 119325785
3,3-difluoro-2,2-dimethyl-3-thiophen-2-ylpropan-1-amine
CID 116839610
ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
2-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenoxy]propanoic acid
CID 70356908
3-methyl-1-thiophen-2-yl-1-[4-(trifluoromethyl)phenoxy]butan-2-amine
CID 175064848
2,3-dimethyl-3-[4-(trifluoromethyl)phenoxy]butan-2-ol
CID 175409271
2-amino-3-methoxy-N-(2-methyl-2-thiophen-2-ylpropyl)propanamide;hydrochloride
CID 120989918
4-thiophen-2-yl-2-[4-(trifluoromethyl)phenoxy]butanoic acid
CID 59215026

Frequently Asked Questions

What is the IUPAC name of bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The IUPAC name of bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate (CID 57258524) is bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate.
What is the SMILES notation for bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The canonical SMILES for bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is CC(CC(N)OC(=O)C(=O)OC(N)CC(C)(Oc1ccc(C(F)(F)F)cc1)c1cccs1)(Oc1ccc(C(F)(F)F)cc1)c1cccs1.
What is the InChIKey of bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
The InChIKey is TXZKUCLNOORWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F6N2O6S2/c1-29(23-5-3-15-47-23,45-21-11-7-19(8-12-21)31(33,34)35)17-25(39)43-27(41)28(42)44-26(40)18-30(2,24-6-4-16-48-24)46-22-13-9-20(10-14-22)32(36,37)38/h3-16,25-26H,17-18,39-40H2,1-2H3.
What are the key properties of bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate?
bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate has a molecular weight of 716.72 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[1-amino-3-thiophen-2-yl-3-[4-(trifluoromethyl)phenoxy]butyl] oxalate is sourced from PubChem (CID 57258524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).