1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone

C21H20F2N4O3 — CID 160749062

IUPAC1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
SMILESO=C(Cc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H20F2N4O3/c22-21(23)30-17-7-5-16(6-8-17)27-25-12-18(26-27)19(28)11-14-1-3-15(4-2-14)20-13-24-9-10-29-20/h1-8,12,20-21,24H,9-11,13H2/t20-/m1/s1
InChIKeyRWOOLIITHRMMBL-HXUWFJFHSA-N
MW414.41 g/mol
LogP2.95
Rot. Bonds7

About 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone

1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone (PubChem CID 160749062) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
PubChem CID160749062
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone
SMILESO=C(Cc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)F)cc2)n1
InChIInChI=1S/C21H20F2N4O3/c22-21(23)30-17-7-5-16(6-8-17)27-25-12-18(26-27)19(28)11-14-1-3-15(4-2-14)20-13-24-9-10-29-20/h1-8,12,20-21,24H,9-11,13H2/t20-/m1/s1
InChIKeyRWOOLIITHRMMBL-HXUWFJFHSA-N
XLogP2.95
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone?
The IUPAC name of 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone (CID 160749062) is 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone.
What is the SMILES notation for 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone?
The canonical SMILES for 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone is O=C(Cc1ccc([C@H]2CNCCO2)cc1)c1cnn(-c2ccc(OC(F)F)cc2)n1.
What is the InChIKey of 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone?
The InChIKey is RWOOLIITHRMMBL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c22-21(23)30-17-7-5-16(6-8-17)27-25-12-18(26-27)19(28)11-14-1-3-15(4-2-14)20-13-24-9-10-29-20/h1-8,12,20-21,24H,9-11,13H2/t20-/m1/s1.
What are the key properties of 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone?
1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone has a molecular weight of 414.41 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(difluoromethoxy)phenyl]triazol-4-yl]-2-[4-[(2S)-morpholin-2-yl]phenyl]ethanone is sourced from PubChem (CID 160749062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).