(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile

C23H24Cl2F2N2O — CID 67959527

IUPAC(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)CC1N[C@@H](CO)[C@H](c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H24Cl2F2N2O/c1-22(2,3)10-19-23(12-28,15-8-7-13(24)9-17(15)26)20(18(11-30)29-19)14-5-4-6-16(25)21(14)27/h4-9,18-20,29-30H,10-11H2,1-3H3/t18-,19?,20-,23?/m0/s1
InChIKeyYINJOQASRLIQDY-GFJLWIRXSA-N
MW453.36 g/mol
LogP5.59
Rot. Bonds4

About (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile

(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile (PubChem CID 67959527) has the molecular formula C23H24Cl2F2N2O and a molecular weight of 453.36 g/mol. Its IUPAC name is (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
PubChem CID67959527
Molecular FormulaC23H24Cl2F2N2O
Molecular Weight453.36 g/mol
Exact Mass452.12
IUPAC Name(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
SMILESCC(C)(C)CC1N[C@@H](CO)[C@H](c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C23H24Cl2F2N2O/c1-22(2,3)10-19-23(12-28,15-8-7-13(24)9-17(15)26)20(18(11-30)29-19)14-5-4-6-16(25)21(14)27/h4-9,18-20,29-30H,10-11H2,1-3H3/t18-,19?,20-,23?/m0/s1
InChIKeyYINJOQASRLIQDY-GFJLWIRXSA-N
XLogP5.59
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.36
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

CID 45224197
CID 45224197
CID 176457237
CID 176457237
CID 176457300
CID 176457300
CID 57410956
CID 57410956
CID 57410957
CID 57410957
CID 57411079
CID 57411079
CID 57411188
CID 57411188
CID 57411193
CID 57411193
CID 57411307
CID 57411307
CID 57411424
CID 57411424
CID 57411545
CID 57411545
CID 58046927
CID 58046927

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile?
The IUPAC name of (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile (CID 67959527) is (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile.
What is the SMILES notation for (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile?
The canonical SMILES for (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile is CC(C)(C)CC1N[C@@H](CO)[C@H](c2cccc(Cl)c2F)C1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile?
The InChIKey is YINJOQASRLIQDY-GFJLWIRXSA-N. The full InChI is InChI=1S/C23H24Cl2F2N2O/c1-22(2,3)10-19-23(12-28,15-8-7-13(24)9-17(15)26)20(18(11-30)29-19)14-5-4-6-16(25)21(14)27/h4-9,18-20,29-30H,10-11H2,1-3H3/t18-,19?,20-,23?/m0/s1.
What are the key properties of (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile?
(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile has a molecular weight of 453.36 g/mol, XLogP of 5.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile is sourced from PubChem (CID 67959527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).