2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

C26H27F3N2O4 — CID 121318389

IUPAC2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C3CCOCC3)cc2)C1
InChIInChI=1S/C26H27F3N2O4/c1-16(26(27,28)29)35-22-8-7-20(13-30)24(33-2)23(22)25(32)31-14-21(15-31)18-5-3-17(4-6-18)19-9-11-34-12-10-19/h3-8,16,19,21H,9-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyMJRYBRUOICNVHC-MRXNPFEDSA-N
MW488.51 g/mol
LogP5.03
Rot. Bonds6

About 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile

2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (PubChem CID 121318389) has the molecular formula C26H27F3N2O4 and a molecular weight of 488.51 g/mol. Its IUPAC name is 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
PubChem CID121318389
Molecular FormulaC26H27F3N2O4
Molecular Weight488.51 g/mol
Exact Mass488.19
IUPAC Name2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile
SMILESCOc1c(C#N)ccc(O[C@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C3CCOCC3)cc2)C1
InChIInChI=1S/C26H27F3N2O4/c1-16(26(27,28)29)35-22-8-7-20(13-30)24(33-2)23(22)25(32)31-14-21(15-31)18-5-3-17(4-6-18)19-9-11-34-12-10-19/h3-8,16,19,21H,9-12,14-15H2,1-2H3/t16-/m1/s1
InChIKeyMJRYBRUOICNVHC-MRXNPFEDSA-N
XLogP5.03
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The IUPAC name of 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile (CID 121318389) is 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile.
What is the SMILES notation for 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The canonical SMILES for 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is COc1c(C#N)ccc(O[C@H](C)C(F)(F)F)c1C(=O)N1CC(c2ccc(C3CCOCC3)cc2)C1.
What is the InChIKey of 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
The InChIKey is MJRYBRUOICNVHC-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27F3N2O4/c1-16(26(27,28)29)35-22-8-7-20(13-30)24(33-2)23(22)25(32)31-14-21(15-31)18-5-3-17(4-6-18)19-9-11-34-12-10-19/h3-8,16,19,21H,9-12,14-15H2,1-2H3/t16-/m1/s1.
What are the key properties of 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile?
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile has a molecular weight of 488.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzonitrile is sourced from PubChem (CID 121318389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).