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

C29H25ClF2N4O — CID 66705636

IUPAC3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[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@@H](c2ccc(Cl)cc2)c2cccc(-c3nnco3)c2)C1
InChIInChI=1S/C29H25ClF2N4O/c1-29(2,32)26(22-10-18(14-33)11-25(31)13-22)23-15-36(16-23)27(19-6-8-24(30)9-7-19)20-4-3-5-21(12-20)28-35-34-17-37-28/h3-13,17,23,26-27H,15-16H2,1-2H3/t26-,27+/m1/s1
InChIKeyPOPUHFIKYFJKNI-SXOMAYOGSA-N
MW519.00 g/mol
LogP6.95
Rot. Bonds7

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

3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (PubChem CID 66705636) has the molecular formula C29H25ClF2N4O and a molecular weight of 519.00 g/mol. Its IUPAC name is 3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[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-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile
PubChem CID66705636
Molecular FormulaC29H25ClF2N4O
Molecular Weight519.00 g/mol
Exact Mass518.17
IUPAC Name3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[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@@H](c2ccc(Cl)cc2)c2cccc(-c3nnco3)c2)C1
InChIInChI=1S/C29H25ClF2N4O/c1-29(2,32)26(22-10-18(14-33)11-25(31)13-22)23-15-36(16-23)27(19-6-8-24(30)9-7-19)20-4-3-5-21(12-20)28-35-34-17-37-28/h3-13,17,23,26-27H,15-16H2,1-2H3/t26-,27+/m1/s1
InChIKeyPOPUHFIKYFJKNI-SXOMAYOGSA-N
XLogP6.95
TPSA65.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.00
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[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-[(S)-(4-chlorophenyl)-[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-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile (CID 66705636) is 3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[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-[(S)-(4-chlorophenyl)-[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-[(S)-(4-chlorophenyl)-[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@@H](c2ccc(Cl)cc2)c2cccc(-c3nnco3)c2)C1.
What is the InChIKey of 3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
The InChIKey is POPUHFIKYFJKNI-SXOMAYOGSA-N. The full InChI is InChI=1S/C29H25ClF2N4O/c1-29(2,32)26(22-10-18(14-33)11-25(31)13-22)23-15-36(16-23)27(19-6-8-24(30)9-7-19)20-4-3-5-21(12-20)28-35-34-17-37-28/h3-13,17,23,26-27H,15-16H2,1-2H3/t26-,27+/m1/s1.
What are the key properties of 3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile?
3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile has a molecular weight of 519.00 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[1-[(S)-(4-chlorophenyl)-[3-(1,3,4-oxadiazol-2-yl)phenyl]methyl]azetidin-3-yl]-2-fluoro-2-methylpropyl]-5-fluorobenzonitrile is sourced from PubChem (CID 66705636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).