2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide

C27H20F4N4O2 — CID 59339621

IUPAC2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cnc2ccccc2c1
InChIInChI=1S/C27H20F4N4O2/c1-16(34-26(36)27(29,30)31)25(19-12-17-4-2-3-5-23(17)32-14-19)37-22-10-11-24-18(13-22)15-33-35(24)21-8-6-20(28)7-9-21/h2-16,25H,1H3,(H,34,36)/t16-,25-/m0/s1
InChIKeyBUJJKQLZSGDFSD-LMKMVOKYSA-N
MW508.48 g/mol
LogP5.90
Rot. Bonds6

About 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide

2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide (PubChem CID 59339621) has the molecular formula C27H20F4N4O2 and a molecular weight of 508.48 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide
PubChem CID59339621
Molecular FormulaC27H20F4N4O2
Molecular Weight508.48 g/mol
Exact Mass508.15
IUPAC Name2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide
SMILESC[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cnc2ccccc2c1
InChIInChI=1S/C27H20F4N4O2/c1-16(34-26(36)27(29,30)31)25(19-12-17-4-2-3-5-23(17)32-14-19)37-22-10-11-24-18(13-22)15-33-35(24)21-8-6-20(28)7-9-21/h2-16,25H,1H3,(H,34,36)/t16-,25-/m0/s1
InChIKeyBUJJKQLZSGDFSD-LMKMVOKYSA-N
XLogP5.90
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.48
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide (CID 59339621) is 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide is C[C@H](NC(=O)C(F)(F)F)[C@H](Oc1ccc2c(cnn2-c2ccc(F)cc2)c1)c1cnc2ccccc2c1.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide?
The InChIKey is BUJJKQLZSGDFSD-LMKMVOKYSA-N. The full InChI is InChI=1S/C27H20F4N4O2/c1-16(34-26(36)27(29,30)31)25(19-12-17-4-2-3-5-23(17)32-14-19)37-22-10-11-24-18(13-22)15-33-35(24)21-8-6-20(28)7-9-21/h2-16,25H,1H3,(H,34,36)/t16-,25-/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide has a molecular weight of 508.48 g/mol, XLogP of 5.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2S)-1-[1-(4-fluorophenyl)indazol-5-yl]oxy-1-quinolin-3-ylpropan-2-yl]acetamide is sourced from PubChem (CID 59339621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).