3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

C30H25F2N5O — CID 16745096

IUPAC3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
SMILESCC(C)(F)[C@H](c1cc(F)cc(C#N)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(-c3nnco3)c2)C1
InChIInChI=1S/C30H25F2N5O/c1-30(2,32)27(24-10-20(15-34)11-26(31)13-24)25-16-37(17-25)28(21-8-6-19(14-33)7-9-21)22-4-3-5-23(12-22)29-36-35-18-38-29/h3-13,18,25,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1
InChIKeyDAAWNVVJIHRLGX-QXPUDEPPSA-N
MW509.56 g/mol
LogP6.17
Rot. Bonds7

About 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile

3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 16745096) has the molecular formula C30H25F2N5O and a molecular weight of 509.56 g/mol. Its IUPAC name is 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
PubChem CID16745096
Molecular FormulaC30H25F2N5O
Molecular Weight509.56 g/mol
Exact Mass509.20
IUPAC Name3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
SMILESCC(C)(F)[C@H](c1cc(F)cc(C#N)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(-c3nnco3)c2)C1
InChIInChI=1S/C30H25F2N5O/c1-30(2,32)27(24-10-20(15-34)11-26(31)13-24)25-16-37(17-25)28(21-8-6-19(14-33)7-9-21)22-4-3-5-23(12-22)29-36-35-18-38-29/h3-13,18,25,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1
InChIKeyDAAWNVVJIHRLGX-QXPUDEPPSA-N
XLogP6.17
TPSA89.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (CID 16745096) is 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is CC(C)(F)[C@H](c1cc(F)cc(C#N)c1)C1CN(C(c2ccc(C#N)cc2)c2cccc(-c3nnco3)c2)C1.
What is the InChIKey of 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The InChIKey is DAAWNVVJIHRLGX-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H25F2N5O/c1-30(2,32)27(24-10-20(15-34)11-26(31)13-24)25-16-37(17-25)28(21-8-6-19(14-33)7-9-21)22-4-3-5-23(12-22)29-36-35-18-38-29/h3-13,18,25,27-28H,16-17H2,1-2H3/t27-,28?/m1/s1.
What are the key properties of 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile has a molecular weight of 509.56 g/mol, XLogP of 6.17, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[1-[(4-cyanophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 16745096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).