1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

C40H40F6N10O6 — CID 165002297

IUPAC1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOc1cncc(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1[C@@H](C)OC.COc1cncc(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1[C@H](C)OC
InChIInChI=1S/2C20H20F3N5O3/c2*1-12(30-2)18-14(10-24-11-17(18)31-3)8-15(29)6-13-7-16(20(21,22)23)19(25-9-13)28-26-4-5-27-28/h2*4-5,7,9-12H,6,8H2,1-3H3/t2*12-/m10/s1
InChIKeyIKZAHHPOOFRJAN-IZIBOJBPSA-N
MW870.81 g/mol
LogP6.29
Rot. Bonds16

About 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one

1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (PubChem CID 165002297) has the molecular formula C40H40F6N10O6 and a molecular weight of 870.81 g/mol. Its IUPAC name is 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
PubChem CID165002297
Molecular FormulaC40H40F6N10O6
Molecular Weight870.81 g/mol
Exact Mass870.30
IUPAC Name1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one
SMILESCOc1cncc(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1[C@@H](C)OC.COc1cncc(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1[C@H](C)OC
InChIInChI=1S/2C20H20F3N5O3/c2*1-12(30-2)18-14(10-24-11-17(18)31-3)8-15(29)6-13-7-16(20(21,22)23)19(25-9-13)28-26-4-5-27-28/h2*4-5,7,9-12H,6,8H2,1-3H3/t2*12-/m10/s1
InChIKeyIKZAHHPOOFRJAN-IZIBOJBPSA-N
XLogP6.29
TPSA184.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.81
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Analyze 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The IUPAC name of 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one (CID 165002297) is 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The canonical SMILES for 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is COc1cncc(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1[C@@H](C)OC.COc1cncc(CC(=O)Cc2cnc(-n3nccn3)c(C(F)(F)F)c2)c1[C@H](C)OC.
What is the InChIKey of 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
The InChIKey is IKZAHHPOOFRJAN-IZIBOJBPSA-N. The full InChI is InChI=1S/2C20H20F3N5O3/c2*1-12(30-2)18-14(10-24-11-17(18)31-3)8-15(29)6-13-7-16(20(21,22)23)19(25-9-13)28-26-4-5-27-28/h2*4-5,7,9-12H,6,8H2,1-3H3/t2*12-/m10/s1.
What are the key properties of 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one?
1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one has a molecular weight of 870.81 g/mol, XLogP of 6.29, 16 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-methoxy-4-[(1S)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one;1-[5-methoxy-4-[(1R)-1-methoxyethyl]-3-pyridinyl]-3-[6-(triazol-2-yl)-5-(trifluoromethyl)-3-pyridinyl]propan-2-one is sourced from PubChem (CID 165002297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).