2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile

C19H20F3N3O — CID 118420409

IUPAC2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile
SMILESCC(C)C[C@H](N)COc1ccc(-c2ccnc(C(F)(F)F)c2)cc1C#N
InChIInChI=1S/C19H20F3N3O/c1-12(2)7-16(24)11-26-17-4-3-13(8-15(17)10-23)14-5-6-25-18(9-14)19(20,21)22/h3-6,8-9,12,16H,7,11,24H2,1-2H3/t16-/m0/s1
InChIKeyTZAOHCCGAGVZHV-INIZCTEOSA-N
MW363.38 g/mol
LogP4.39
Rot. Bonds6

About 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile

2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile (PubChem CID 118420409) has the molecular formula C19H20F3N3O and a molecular weight of 363.38 g/mol. Its IUPAC name is 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Name2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile
PubChem CID118420409
Molecular FormulaC19H20F3N3O
Molecular Weight363.38 g/mol
Exact Mass363.16
IUPAC Name2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile
SMILESCC(C)C[C@H](N)COc1ccc(-c2ccnc(C(F)(F)F)c2)cc1C#N
InChIInChI=1S/C19H20F3N3O/c1-12(2)7-16(24)11-26-17-4-3-13(8-15(17)10-23)14-5-6-25-18(9-14)19(20,21)22/h3-6,8-9,12,16H,7,11,24H2,1-2H3/t16-/m0/s1
InChIKeyTZAOHCCGAGVZHV-INIZCTEOSA-N
XLogP4.39
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Pilavapadin
CID 118419773
Propanamide, N-((1S,2S)-2-(3-cyanophenyl)-3-(4-(2-(fluoro-18f)ethoxy)phenyl)-1-methylpropyl)-2-methyl-2-((5-methyl-2-pyridinyl)oxy)-
CID 11213961
Ro 31-6930
CID 3036546
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[(4-methyl-2-pyridinyl)oxy]propanamide
CID 11167736
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[4-(trifluoromethyl)pyridin-2-yl]oxypropanamide
CID 11180291
N-[(2S,3S)-3-(3-cyanophenyl)-4-[4-(2-fluoroethoxy)phenyl]butan-2-yl]-2-methyl-2-[5-(trifluoromethyl)pyridin-2-yl]oxypropanamide
CID 11432710
MK-9470
CID 11488705
US10155760, Example 74
CID 91938067
US10155760, Example 126
CID 118419759
US10155760, Example 45
CID 118419778
US10155760, Example 3
CID 118419786
US10155760, Example 36
CID 118420147

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile?
The IUPAC name of 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile (CID 118420409) is 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile.
What is the SMILES notation for 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile?
The canonical SMILES for 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile is CC(C)C[C@H](N)COc1ccc(-c2ccnc(C(F)(F)F)c2)cc1C#N.
What is the InChIKey of 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile?
The InChIKey is TZAOHCCGAGVZHV-INIZCTEOSA-N. The full InChI is InChI=1S/C19H20F3N3O/c1-12(2)7-16(24)11-26-17-4-3-13(8-15(17)10-23)14-5-6-25-18(9-14)19(20,21)22/h3-6,8-9,12,16H,7,11,24H2,1-2H3/t16-/m0/s1.
What are the key properties of 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile?
2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile has a molecular weight of 363.38 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-amino-4-methylpentoxy]-5-[2-(trifluoromethyl)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 118420409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).