(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile

C23H27FN2O — CID 159043666

IUPAC(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile
SMILESCC(C#N)(CC[C@@](N)(COCc1ccccc1)c1ccccc1F)C1CC1
InChIInChI=1S/C23H27FN2O/c1-22(16-25,19-11-12-19)13-14-23(26,20-9-5-6-10-21(20)24)17-27-15-18-7-3-2-4-8-18/h2-10,19H,11-15,17,26H2,1H3/t22?,23-/m1/s1
InChIKeyIWWMVESFVLWXTE-OZAIVSQSSA-N
MW366.48 g/mol
LogP4.92
Rot. Bonds9

About (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile

(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile (PubChem CID 159043666) has the molecular formula C23H27FN2O and a molecular weight of 366.48 g/mol. Its IUPAC name is (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile.

Molecular Properties

Compound Name(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile
PubChem CID159043666
Molecular FormulaC23H27FN2O
Molecular Weight366.48 g/mol
Exact Mass366.21
IUPAC Name(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile
SMILESCC(C#N)(CC[C@@](N)(COCc1ccccc1)c1ccccc1F)C1CC1
InChIInChI=1S/C23H27FN2O/c1-22(16-25,19-11-12-19)13-14-23(26,20-9-5-6-10-21(20)24)17-27-15-18-7-3-2-4-8-18/h2-10,19H,11-15,17,26H2,1H3/t22?,23-/m1/s1
InChIKeyIWWMVESFVLWXTE-OZAIVSQSSA-N
XLogP4.92
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile?
The IUPAC name of (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile (CID 159043666) is (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile.
What is the SMILES notation for (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile?
The canonical SMILES for (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile is CC(C#N)(CC[C@@](N)(COCc1ccccc1)c1ccccc1F)C1CC1.
What is the InChIKey of (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile?
The InChIKey is IWWMVESFVLWXTE-OZAIVSQSSA-N. The full InChI is InChI=1S/C23H27FN2O/c1-22(16-25,19-11-12-19)13-14-23(26,20-9-5-6-10-21(20)24)17-27-15-18-7-3-2-4-8-18/h2-10,19H,11-15,17,26H2,1H3/t22?,23-/m1/s1.
What are the key properties of (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile?
(5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile has a molecular weight of 366.48 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-amino-2-cyclopropyl-5-(2-fluorophenyl)-2-methyl-6-phenylmethoxyhexanenitrile is sourced from PubChem (CID 159043666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).