N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide

C26H36F6N3O5P — CID 58703924

IUPACN-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
SMILESC=C1N(CCC)c2ccc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C26H36F6N3O5P/c1-5-14-35-18(2)24(3,4)20-17-19(10-11-21(20)35)41(38,39-15-8-6-12-33-22(36)25(27,28)29)40-16-9-7-13-34-23(37)26(30,31)32/h10-11,17H,2,5-9,12-16H2,1,3-4H3,(H,33,36)(H,34,37)
InChIKeyZIVFHYFBLBLVKT-UHFFFAOYSA-N
MW615.55 g/mol
LogP5.48
Rot. Bonds15

About N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide

N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide (PubChem CID 58703924) has the molecular formula C26H36F6N3O5P and a molecular weight of 615.55 g/mol. Its IUPAC name is N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
PubChem CID58703924
Molecular FormulaC26H36F6N3O5P
Molecular Weight615.55 g/mol
Exact Mass615.23
IUPAC NameN-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide
SMILESC=C1N(CCC)c2ccc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)cc2C1(C)C
InChIInChI=1S/C26H36F6N3O5P/c1-5-14-35-18(2)24(3,4)20-17-19(10-11-21(20)35)41(38,39-15-8-6-12-33-22(36)25(27,28)29)40-16-9-7-13-34-23(37)26(30,31)32/h10-11,17H,2,5-9,12-16H2,1,3-4H3,(H,33,36)(H,34,37)
InChIKeyZIVFHYFBLBLVKT-UHFFFAOYSA-N
XLogP5.48
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.55
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide (CID 58703924) is N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide is C=C1N(CCC)c2ccc(P(=O)(OCCCCNC(=O)C(F)(F)F)OCCCCNC(=O)C(F)(F)F)cc2C1(C)C.
What is the InChIKey of N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZIVFHYFBLBLVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F6N3O5P/c1-5-14-35-18(2)24(3,4)20-17-19(10-11-21(20)35)41(38,39-15-8-6-12-33-22(36)25(27,28)29)40-16-9-7-13-34-23(37)26(30,31)32/h10-11,17H,2,5-9,12-16H2,1,3-4H3,(H,33,36)(H,34,37).
What are the key properties of N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide?
N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide has a molecular weight of 615.55 g/mol, XLogP of 5.48, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3,3-dimethyl-2-methylidene-1-propylindol-5-yl)-[4-[(2,2,2-trifluoroacetyl)amino]butoxy]phosphoryl]oxybutyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 58703924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).