N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide

C21H18F6N2O3 — CID 71812128

IUPACN-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H18F6N2O3/c1-32-12-18(30)28-16-6-7-17-14(10-16)8-9-29(17)11-13-2-4-15(5-3-13)19(31,20(22,23)24)21(25,26)27/h2-10,31H,11-12H2,1H3,(H,28,30)
InChIKeyWXXMWRGDCUTNNM-UHFFFAOYSA-N
MW460.37 g/mol
LogP4.59
Rot. Bonds6

About N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide

N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide (PubChem CID 71812128) has the molecular formula C21H18F6N2O3 and a molecular weight of 460.37 g/mol. Its IUPAC name is N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide
PubChem CID71812128
Molecular FormulaC21H18F6N2O3
Molecular Weight460.37 g/mol
Exact Mass460.12
IUPAC NameN-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide
SMILESCOCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1
InChIInChI=1S/C21H18F6N2O3/c1-32-12-18(30)28-16-6-7-17-14(10-16)8-9-29(17)11-13-2-4-15(5-3-13)19(31,20(22,23)24)21(25,26)27/h2-10,31H,11-12H2,1H3,(H,28,30)
InChIKeyWXXMWRGDCUTNNM-UHFFFAOYSA-N
XLogP4.59
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.37
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide?
The IUPAC name of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide (CID 71812128) is N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide.
What is the SMILES notation for N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide?
The canonical SMILES for N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide is COCC(=O)Nc1ccc2c(ccn2Cc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)c1.
What is the InChIKey of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide?
The InChIKey is WXXMWRGDCUTNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F6N2O3/c1-32-12-18(30)28-16-6-7-17-14(10-16)8-9-29(17)11-13-2-4-15(5-3-13)19(31,20(22,23)24)21(25,26)27/h2-10,31H,11-12H2,1H3,(H,28,30).
What are the key properties of N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide?
N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide has a molecular weight of 460.37 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]methyl]indol-5-yl]-2-methoxyacetamide is sourced from PubChem (CID 71812128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).