4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile

C25H21Cl2N3O2 — CID 56591759

IUPAC4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2N3O2/c1-25(16-32-23-11-10-21(27)13-29-23)15-30(14-22(25)18-6-8-20(26)9-7-18)24(31)19-4-2-17(12-28)3-5-19/h2-11,13,22H,14-16H2,1H3/t22-,25-/m1/s1
InChIKeyLAYPBAPTXNKFID-RCZVLFRGSA-N
MW466.37 g/mol
LogP5.58
Rot. Bonds5

About 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile

4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile (PubChem CID 56591759) has the molecular formula C25H21Cl2N3O2 and a molecular weight of 466.37 g/mol. Its IUPAC name is 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile
PubChem CID56591759
Molecular FormulaC25H21Cl2N3O2
Molecular Weight466.37 g/mol
Exact Mass465.10
IUPAC Name4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile
SMILESC[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H21Cl2N3O2/c1-25(16-32-23-11-10-21(27)13-29-23)15-30(14-22(25)18-6-8-20(26)9-7-18)24(31)19-4-2-17(12-28)3-5-19/h2-11,13,22H,14-16H2,1H3/t22-,25-/m1/s1
InChIKeyLAYPBAPTXNKFID-RCZVLFRGSA-N
XLogP5.58
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile (CID 56591759) is 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile is C[C@]1(COc2ccc(Cl)cn2)CN(C(=O)c2ccc(C#N)cc2)C[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile?
The InChIKey is LAYPBAPTXNKFID-RCZVLFRGSA-N. The full InChI is InChI=1S/C25H21Cl2N3O2/c1-25(16-32-23-11-10-21(27)13-29-23)15-30(14-22(25)18-6-8-20(26)9-7-18)24(31)19-4-2-17(12-28)3-5-19/h2-11,13,22H,14-16H2,1H3/t22-,25-/m1/s1.
What are the key properties of 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile?
4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 466.37 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,4R)-4-(4-chlorophenyl)-3-[(5-chloro-2-pyridinyl)oxymethyl]-3-methylpyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 56591759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).