4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile

C25H21Cl2F2N3O — CID 23585463

IUPAC4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H21Cl2F2N3O/c26-19-12-18(13-20(27)14-19)22-21(2-1-9-31-22)24(33)23(17-5-3-16(15-30)4-6-17)32-10-7-25(28,29)8-11-32/h1-6,9,12-14,23-24,33H,7-8,10-11H2/t23-,24+/m0/s1
InChIKeyKNTCXFKPZICPDG-BJKOFHAPSA-N
MW488.37 g/mol
LogP6.43
Rot. Bonds5

About 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile

4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile (PubChem CID 23585463) has the molecular formula C25H21Cl2F2N3O and a molecular weight of 488.37 g/mol. Its IUPAC name is 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile
PubChem CID23585463
Molecular FormulaC25H21Cl2F2N3O
Molecular Weight488.37 g/mol
Exact Mass487.10
IUPAC Name4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile
SMILESN#Cc1ccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC(F)(F)CC2)cc1
InChIInChI=1S/C25H21Cl2F2N3O/c26-19-12-18(13-20(27)14-19)22-21(2-1-9-31-22)24(33)23(17-5-3-16(15-30)4-6-17)32-10-7-25(28,29)8-11-32/h1-6,9,12-14,23-24,33H,7-8,10-11H2/t23-,24+/m0/s1
InChIKeyKNTCXFKPZICPDG-BJKOFHAPSA-N
XLogP6.43
TPSA60.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.37
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile (CID 23585463) is 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile is N#Cc1ccc([C@@H]([C@H](O)c2cccnc2-c2cc(Cl)cc(Cl)c2)N2CCC(F)(F)CC2)cc1.
What is the InChIKey of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile?
The InChIKey is KNTCXFKPZICPDG-BJKOFHAPSA-N. The full InChI is InChI=1S/C25H21Cl2F2N3O/c26-19-12-18(13-20(27)14-19)22-21(2-1-9-31-22)24(33)23(17-5-3-16(15-30)4-6-17)32-10-7-25(28,29)8-11-32/h1-6,9,12-14,23-24,33H,7-8,10-11H2/t23-,24+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile?
4-[(1S,2R)-2-[2-(3,5-dichlorophenyl)-3-pyridinyl]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile has a molecular weight of 488.37 g/mol, XLogP of 6.43, 5 rotatable bonds, 1 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]-1-(4,4-difluoropiperidin-1-yl)-2-hydroxyethyl]benzonitrile is sourced from PubChem (CID 23585463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).