4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile

C22H16Cl2F3N3O — CID 23585627

IUPAC4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile
SMILESN#Cc1ccc([C@H](NCC(F)(F)F)[C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C22H16Cl2F3N3O/c23-16-8-15(9-17(24)10-16)19-18(2-1-7-29-19)21(31)20(30-12-22(25,26)27)14-5-3-13(11-28)4-6-14/h1-10,20-21,30-31H,12H2/t20-,21+/m0/s1
InChIKeyXXHQLHVMBGDEGY-LEWJYISDSA-N
MW466.29 g/mol
LogP5.85
Rot. Bonds6

About 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile

4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile (PubChem CID 23585627) has the molecular formula C22H16Cl2F3N3O and a molecular weight of 466.29 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile
PubChem CID23585627
Molecular FormulaC22H16Cl2F3N3O
Molecular Weight466.29 g/mol
Exact Mass465.06
IUPAC Name4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile
SMILESN#Cc1ccc([C@H](NCC(F)(F)F)[C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)cc1
InChIInChI=1S/C22H16Cl2F3N3O/c23-16-8-15(9-17(24)10-16)19-18(2-1-7-29-19)21(31)20(30-12-22(25,26)27)14-5-3-13(11-28)4-6-14/h1-10,20-21,30-31H,12H2/t20-,21+/m0/s1
InChIKeyXXHQLHVMBGDEGY-LEWJYISDSA-N
XLogP5.85
TPSA68.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.29
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile
CID 67422275
4-[1-[2-(3,5-dichlorophenyl)-3-pyridinyl]propan-2-yl]benzonitrile
CID 143520419
3-[1-(azetidin-1-yl)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxyethyl]benzonitrile
CID 67420811
3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile
CID 23585410
2-(3,5-dichlorophenyl)-2-(2,2,2-trifluoroethylamino)acetonitrile
CID 54893107
2-[2,3-bis(3,5-dichlorophenyl)-4-pyridinyl]acetonitrile
CID 133094384
2-(2,2,2-trifluoroethylamino)pyridine-3-carbonitrile
CID 24690844
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
3-[(2-chloro-4-pyridinyl)-hydroxymethyl]-4-fluorobenzonitrile
CID 88956457
1-quinolin-6-yl-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
CID 65377807
1-[(4-chlorophenyl)methyl]-3-[2,2,2-trifluoro-1-(pyridin-3-ylmethylamino)ethyl]indole-6-carbonitrile
CID 25097279
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile?
The IUPAC name of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile (CID 23585627) is 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile is N#Cc1ccc([C@H](NCC(F)(F)F)[C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)cc1.
What is the InChIKey of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile?
The InChIKey is XXHQLHVMBGDEGY-LEWJYISDSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O/c23-16-8-15(9-17(24)10-16)19-18(2-1-7-29-19)21(31)20(30-12-22(25,26)27)14-5-3-13(11-28)4-6-14/h1-10,20-21,30-31H,12H2/t20-,21+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile?
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile has a molecular weight of 466.29 g/mol, XLogP of 5.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-(2,2,2-trifluoroethylamino)ethyl]benzonitrile is sourced from PubChem (CID 23585627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).