4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile

C22H22F2N2O2 — CID 57117466

IUPAC4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile
SMILESN#Cc1ccc(OC(F)F)c([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C22H22F2N2O2/c23-21(24)28-19-8-7-15(13-25)11-18(19)17-12-22(27-14-17)9-4-10-26-20(22)16-5-2-1-3-6-16/h1-3,5-8,11,17,20-21,26H,4,9-10,12,14H2/t17-,20+,22-/m1/s1
InChIKeyPZYDLVQODKTXQY-PIPMEXSNSA-N
MW384.43 g/mol
LogP4.53
Rot. Bonds4

About 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile

4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile (PubChem CID 57117466) has the molecular formula C22H22F2N2O2 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile.

Molecular Properties

Compound Name4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile
PubChem CID57117466
Molecular FormulaC22H22F2N2O2
Molecular Weight384.43 g/mol
Exact Mass384.16
IUPAC Name4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile
SMILESN#Cc1ccc(OC(F)F)c([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1
InChIInChI=1S/C22H22F2N2O2/c23-21(24)28-19-8-7-15(13-25)11-18(19)17-12-22(27-14-17)9-4-10-26-20(22)16-5-2-1-3-6-16/h1-3,5-8,11,17,20-21,26H,4,9-10,12,14H2/t17-,20+,22-/m1/s1
InChIKeyPZYDLVQODKTXQY-PIPMEXSNSA-N
XLogP4.53
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile?
The IUPAC name of 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile (CID 57117466) is 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile.
What is the SMILES notation for 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile?
The canonical SMILES for 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile is N#Cc1ccc(OC(F)F)c([C@H]2CO[C@]3(CCCN[C@H]3c3ccccc3)C2)c1.
What is the InChIKey of 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile?
The InChIKey is PZYDLVQODKTXQY-PIPMEXSNSA-N. The full InChI is InChI=1S/C22H22F2N2O2/c23-21(24)28-19-8-7-15(13-25)11-18(19)17-12-22(27-14-17)9-4-10-26-20(22)16-5-2-1-3-6-16/h1-3,5-8,11,17,20-21,26H,4,9-10,12,14H2/t17-,20+,22-/m1/s1.
What are the key properties of 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile?
4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile has a molecular weight of 384.43 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-3-[(3S,5R,10S)-10-phenyl-1-oxa-9-azaspiro[4.5]decan-3-yl]benzonitrile is sourced from PubChem (CID 57117466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).