(2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine

C25H33ClFN — CID 167189065

IUPAC(2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine
SMILESCC[C@]1(c2ccc(C)cc2C)[C@H](CC(C)(C)C)NC[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C25H33ClFN/c1-7-25(19-12-11-16(2)13-17(19)3)20(15-28-22(25)14-24(4,5)6)18-9-8-10-21(26)23(18)27/h8-13,20,22,28H,7,14-15H2,1-6H3/t20-,22+,25-/m1/s1
InChIKeyIZHIKMIMSNZUOM-JLRUASKGSA-N
MW402.00 g/mol
LogP6.94
Rot. Bonds4

About (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine

(2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine (PubChem CID 167189065) has the molecular formula C25H33ClFN and a molecular weight of 402.00 g/mol. Its IUPAC name is (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine.

Molecular Properties

Compound Name(2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine
PubChem CID167189065
Molecular FormulaC25H33ClFN
Molecular Weight402.00 g/mol
Exact Mass401.23
IUPAC Name(2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine
SMILESCC[C@]1(c2ccc(C)cc2C)[C@H](CC(C)(C)C)NC[C@@H]1c1cccc(Cl)c1F
InChIInChI=1S/C25H33ClFN/c1-7-25(19-12-11-16(2)13-17(19)3)20(15-28-22(25)14-24(4,5)6)18-9-8-10-21(26)23(18)27/h8-13,20,22,28H,7,14-15H2,1-6H3/t20-,22+,25-/m1/s1
InChIKeyIZHIKMIMSNZUOM-JLRUASKGSA-N
XLogP6.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.00
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine?
The IUPAC name of (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine (CID 167189065) is (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine.
What is the SMILES notation for (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine?
The canonical SMILES for (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine is CC[C@]1(c2ccc(C)cc2C)[C@H](CC(C)(C)C)NC[C@@H]1c1cccc(Cl)c1F.
What is the InChIKey of (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine?
The InChIKey is IZHIKMIMSNZUOM-JLRUASKGSA-N. The full InChI is InChI=1S/C25H33ClFN/c1-7-25(19-12-11-16(2)13-17(19)3)20(15-28-22(25)14-24(4,5)6)18-9-8-10-21(26)23(18)27/h8-13,20,22,28H,7,14-15H2,1-6H3/t20-,22+,25-/m1/s1.
What are the key properties of (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine?
(2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine has a molecular weight of 402.00 g/mol, XLogP of 6.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-(3-chloro-2-fluorophenyl)-3-(2,4-dimethylphenyl)-2-(2,2-dimethylpropyl)-3-ethylpyrrolidine is sourced from PubChem (CID 167189065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).