(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile

C31H38Cl2F2N2O2 — CID 57411307

IUPAC(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CCCC2CCOCC2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H38Cl2F2N2O2/c1-30(2,3)17-27-31(19-36,23-10-9-21(32)16-25(23)34)28(22-7-4-8-24(33)29(22)35)26(18-38)37(27)13-5-6-20-11-14-39-15-12-20/h4,7-10,16,20,26-28,38H,5-6,11-15,17-18H2,1-3H3/t26-,27-,28-,31-/m0/s1
InChIKeyMSEDPQYELGUGIQ-KFZSMJGVSA-N
MW579.56 g/mol
LogP7.50
Rot. Bonds8

About (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile

(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile (PubChem CID 57411307) has the molecular formula C31H38Cl2F2N2O2 and a molecular weight of 579.56 g/mol. Its IUPAC name is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile.

Molecular Properties

Compound Name(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile
PubChem CID57411307
Molecular FormulaC31H38Cl2F2N2O2
Molecular Weight579.56 g/mol
Exact Mass578.23
IUPAC Name(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile
SMILESCC(C)(C)C[C@@H]1N(CCCC2CCOCC2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F
InChIInChI=1S/C31H38Cl2F2N2O2/c1-30(2,3)17-27-31(19-36,23-10-9-21(32)16-25(23)34)28(22-7-4-8-24(33)29(22)35)26(18-38)37(27)13-5-6-20-11-14-39-15-12-20/h4,7-10,16,20,26-28,38H,5-6,11-15,17-18H2,1-3H3/t26-,27-,28-,31-/m0/s1
InChIKeyMSEDPQYELGUGIQ-KFZSMJGVSA-N
XLogP7.50
TPSA56.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.56
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile?
The IUPAC name of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile (CID 57411307) is (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile.
What is the SMILES notation for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile?
The canonical SMILES for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile is CC(C)(C)C[C@@H]1N(CCCC2CCOCC2)[C@@H](CO)[C@H](c2cccc(Cl)c2F)[C@@]1(C#N)c1ccc(Cl)cc1F.
What is the InChIKey of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile?
The InChIKey is MSEDPQYELGUGIQ-KFZSMJGVSA-N. The full InChI is InChI=1S/C31H38Cl2F2N2O2/c1-30(2,3)17-27-31(19-36,23-10-9-21(32)16-25(23)34)28(22-7-4-8-24(33)29(22)35)26(18-38)37(27)13-5-6-20-11-14-39-15-12-20/h4,7-10,16,20,26-28,38H,5-6,11-15,17-18H2,1-3H3/t26-,27-,28-,31-/m0/s1.
What are the key properties of (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile?
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile has a molecular weight of 579.56 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)-1-[3-(oxan-4-yl)propyl]pyrrolidine-3-carbonitrile is sourced from PubChem (CID 57411307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).