2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile

C25H24F4N2O4 — CID 145077917

IUPAC2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](F)C(F)(F)F)c1C(=O)N1CC(c2ccc(C3CCOCC3)cc2)C1
InChIInChI=1S/C25H24F4N2O4/c1-33-22-18(12-30)6-7-20(35-24(26)25(27,28)29)21(22)23(32)31-13-19(14-31)16-4-2-15(3-5-16)17-8-10-34-11-9-17/h2-7,17,19,24H,8-11,13-14H2,1H3/t24-/m1/s1
InChIKeyTZXMTOHUYGJLTR-XMMPIXPASA-N
MW492.47 g/mol
LogP4.94
Rot. Bonds6

About 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile

2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile (PubChem CID 145077917) has the molecular formula C25H24F4N2O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile.

Molecular Properties

Compound Name2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile
PubChem CID145077917
Molecular FormulaC25H24F4N2O4
Molecular Weight492.47 g/mol
Exact Mass492.17
IUPAC Name2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile
SMILESCOc1c(C#N)ccc(O[C@@H](F)C(F)(F)F)c1C(=O)N1CC(c2ccc(C3CCOCC3)cc2)C1
InChIInChI=1S/C25H24F4N2O4/c1-33-22-18(12-30)6-7-20(35-24(26)25(27,28)29)21(22)23(32)31-13-19(14-31)16-4-2-15(3-5-16)17-8-10-34-11-9-17/h2-7,17,19,24H,8-11,13-14H2,1H3/t24-/m1/s1
InChIKeyTZXMTOHUYGJLTR-XMMPIXPASA-N
XLogP4.94
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.47
LogP ≤ 54.94
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-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile?
The IUPAC name of 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile (CID 145077917) is 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile.
What is the SMILES notation for 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile?
The canonical SMILES for 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile is COc1c(C#N)ccc(O[C@@H](F)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-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile?
The InChIKey is TZXMTOHUYGJLTR-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24F4N2O4/c1-33-22-18(12-30)6-7-20(35-24(26)25(27,28)29)21(22)23(32)31-13-19(14-31)16-4-2-15(3-5-16)17-8-10-34-11-9-17/h2-7,17,19,24H,8-11,13-14H2,1H3/t24-/m1/s1.
What are the key properties of 2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile?
2-methoxy-3-[3-[4-(oxan-4-yl)phenyl]azetidine-1-carbonyl]-4-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile has a molecular weight of 492.47 g/mol, XLogP of 4.94, 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-[(1S)-1,2,2,2-tetrafluoroethoxy]benzonitrile is sourced from PubChem (CID 145077917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).