2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate

C27H38F12N6O8 — CID 59140686

IUPAC2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
SMILESCC(C)(OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C27H38F12N6O8/c1-23(2,52-21(50)44(15-7-11-42-19(48)26(34,35)36)13-5-3-9-40-17(46)24(28,29)30)53-22(51)45(16-8-12-43-20(49)27(37,38)39)14-6-4-10-41-18(47)25(31,32)33/h3-16H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49)
InChIKeySSGSADFWLQPJKQ-UHFFFAOYSA-N
MW802.61 g/mol
LogP3.65
Rot. Bonds20

About 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate

2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate (PubChem CID 59140686) has the molecular formula C27H38F12N6O8 and a molecular weight of 802.61 g/mol. Its IUPAC name is 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate.

Molecular Properties

Compound Name2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
PubChem CID59140686
Molecular FormulaC27H38F12N6O8
Molecular Weight802.61 g/mol
Exact Mass802.26
IUPAC Name2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate
SMILESCC(C)(OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F
InChIInChI=1S/C27H38F12N6O8/c1-23(2,52-21(50)44(15-7-11-42-19(48)26(34,35)36)13-5-3-9-40-17(46)24(28,29)30)53-22(51)45(16-8-12-43-20(49)27(37,38)39)14-6-4-10-41-18(47)25(31,32)33/h3-16H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49)
InChIKeySSGSADFWLQPJKQ-UHFFFAOYSA-N
XLogP3.65
TPSA175.48 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500802.61
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
The IUPAC name of 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate (CID 59140686) is 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate.
What is the SMILES notation for 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
The canonical SMILES for 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate is CC(C)(OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F)OC(=O)N(CCCCNC(=O)C(F)(F)F)CCCNC(=O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
The InChIKey is SSGSADFWLQPJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F12N6O8/c1-23(2,52-21(50)44(15-7-11-42-19(48)26(34,35)36)13-5-3-9-40-17(46)24(28,29)30)53-22(51)45(16-8-12-43-20(49)27(37,38)39)14-6-4-10-41-18(47)25(31,32)33/h3-16H2,1-2H3,(H,40,46)(H,41,47)(H,42,48)(H,43,49).
What are the key properties of 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate?
2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate has a molecular weight of 802.61 g/mol, XLogP of 3.65, 20 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,2,2-trifluoroacetyl)amino]butyl-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamoyl]oxypropan-2-yl N-[4-[(2,2,2-trifluoroacetyl)amino]butyl]-N-[3-[(2,2,2-trifluoroacetyl)amino]propyl]carbamate is sourced from PubChem (CID 59140686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).