3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

C29H27ClF2N6 — CID 24873234

IUPAC3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCn1nnnc1-c1cc(F)cc(C(C2CN(Cc3cccc(C#N)c3)C2c2ccc(Cl)cc2)C(C)(C)F)c1
InChIInChI=1S/C29H27ClF2N6/c1-29(2,32)26(21-12-22(14-24(31)13-21)28-34-35-36-37(28)3)25-17-38(16-19-6-4-5-18(11-19)15-33)27(25)20-7-9-23(30)10-8-20/h4-14,25-27H,16-17H2,1-3H3
InChIKeyNBELORWFVHYBDA-UHFFFAOYSA-N
MW533.03 g/mol
LogP6.25
Rot. Bonds7

About 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile

3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (PubChem CID 24873234) has the molecular formula C29H27ClF2N6 and a molecular weight of 533.03 g/mol. Its IUPAC name is 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
PubChem CID24873234
Molecular FormulaC29H27ClF2N6
Molecular Weight533.03 g/mol
Exact Mass532.20
IUPAC Name3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile
SMILESCn1nnnc1-c1cc(F)cc(C(C2CN(Cc3cccc(C#N)c3)C2c2ccc(Cl)cc2)C(C)(C)F)c1
InChIInChI=1S/C29H27ClF2N6/c1-29(2,32)26(21-12-22(14-24(31)13-21)28-34-35-36-37(28)3)25-17-38(16-19-6-4-5-18(11-19)15-33)27(25)20-7-9-23(30)10-8-20/h4-14,25-27H,16-17H2,1-3H3
InChIKeyNBELORWFVHYBDA-UHFFFAOYSA-N
XLogP6.25
TPSA70.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.03
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile (CID 24873234) is 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is Cn1nnnc1-c1cc(F)cc(C(C2CN(Cc3cccc(C#N)c3)C2c2ccc(Cl)cc2)C(C)(C)F)c1.
What is the InChIKey of 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
The InChIKey is NBELORWFVHYBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF2N6/c1-29(2,32)26(21-12-22(14-24(31)13-21)28-34-35-36-37(28)3)25-17-38(16-19-6-4-5-18(11-19)15-33)27(25)20-7-9-23(30)10-8-20/h4-14,25-27H,16-17H2,1-3H3.
What are the key properties of 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile?
3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile has a molecular weight of 533.03 g/mol, XLogP of 6.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-chlorophenyl)-3-[2-fluoro-1-[3-fluoro-5-(1-methyltetrazol-5-yl)phenyl]-2-methylpropyl]azetidin-1-yl]methyl]benzonitrile is sourced from PubChem (CID 24873234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).