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

C24H21Cl2N3O2 — CID 23585410

IUPAC3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile
SMILESN#Cc1cccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCOCC2)c1
InChIInChI=1S/C24H21Cl2N3O2/c25-19-12-18(13-20(26)14-19)22-21(5-2-6-28-22)24(30)23(29-7-9-31-10-8-29)17-4-1-3-16(11-17)15-27/h1-6,11-14,23-24,30H,7-10H2/t23-,24+/m0/s1
InChIKeyBCYSCQZFLQRLQC-BJKOFHAPSA-N
MW454.36 g/mol
LogP5.03
Rot. Bonds5

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

3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile (PubChem CID 23585410) has the molecular formula C24H21Cl2N3O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile.

Molecular Properties

Compound Name3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile
PubChem CID23585410
Molecular FormulaC24H21Cl2N3O2
Molecular Weight454.36 g/mol
Exact Mass453.10
IUPAC Name3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile
SMILESN#Cc1cccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCOCC2)c1
InChIInChI=1S/C24H21Cl2N3O2/c25-19-12-18(13-20(26)14-19)22-21(5-2-6-28-22)24(30)23(29-7-9-31-10-8-29)17-4-1-3-16(11-17)15-27/h1-6,11-14,23-24,30H,7-10H2/t23-,24+/m0/s1
InChIKeyBCYSCQZFLQRLQC-BJKOFHAPSA-N
XLogP5.03
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.36
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile?
The IUPAC name of 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile (CID 23585410) is 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile.
What is the SMILES notation for 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile?
The canonical SMILES for 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile is N#Cc1cccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCOCC2)c1.
What is the InChIKey of 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile?
The InChIKey is BCYSCQZFLQRLQC-BJKOFHAPSA-N. The full InChI is InChI=1S/C24H21Cl2N3O2/c25-19-12-18(13-20(26)14-19)22-21(5-2-6-28-22)24(30)23(29-7-9-31-10-8-29)17-4-1-3-16(11-17)15-27/h1-6,11-14,23-24,30H,7-10H2/t23-,24+/m0/s1.
What are the key properties of 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile?
3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile has a molecular weight of 454.36 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-2-hydroxy-1-morpholin-4-ylethyl]benzonitrile is sourced from PubChem (CID 23585410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).