1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

C20H17F3N4O2 — CID 92678488

IUPAC1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1N[C@H]1CCc2ccccc21
InChIInChI=1S/C20H17F3N4O2/c1-12(28)18-19(24-17-11-6-13-4-2-3-5-16(13)17)26-27(25-18)14-7-9-15(10-8-14)29-20(21,22)23/h2-5,7-10,17H,6,11H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyPBILSRZBMPCORU-KRWDZBQOSA-N
MW402.38 g/mol
LogP4.47
Rot. Bonds5

About 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone

1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (PubChem CID 92678488) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.

Molecular Properties

Compound Name1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
PubChem CID92678488
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone
SMILESCC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1N[C@H]1CCc2ccccc21
InChIInChI=1S/C20H17F3N4O2/c1-12(28)18-19(24-17-11-6-13-4-2-3-5-16(13)17)26-27(25-18)14-7-9-15(10-8-14)29-20(21,22)23/h2-5,7-10,17H,6,11H2,1H3,(H,24,26)/t17-/m0/s1
InChIKeyPBILSRZBMPCORU-KRWDZBQOSA-N
XLogP4.47
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The IUPAC name of 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone (CID 92678488) is 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone.
What is the SMILES notation for 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The canonical SMILES for 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is CC(=O)c1nn(-c2ccc(OC(F)(F)F)cc2)nc1N[C@H]1CCc2ccccc21.
What is the InChIKey of 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
The InChIKey is PBILSRZBMPCORU-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c1-12(28)18-19(24-17-11-6-13-4-2-3-5-16(13)17)26-27(25-18)14-7-9-15(10-8-14)29-20(21,22)23/h2-5,7-10,17H,6,11H2,1H3,(H,24,26)/t17-/m0/s1.
What are the key properties of 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone?
1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone has a molecular weight of 402.38 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]-2-[4-(trifluoromethoxy)phenyl]triazol-4-yl]ethanone is sourced from PubChem (CID 92678488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).