2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole

C16H19ClFN3 — CID 124959224

IUPAC2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole
SMILESCc1cn(C)c([C@H]2CCN(Cc3ccc(Cl)cc3F)C2)n1
InChIInChI=1S/C16H19ClFN3/c1-11-8-20(2)16(19-11)13-5-6-21(10-13)9-12-3-4-14(17)7-15(12)18/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyGLVWGNHKYJGHKU-ZDUSSCGKSA-N
MW307.80 g/mol
LogP3.51
Rot. Bonds3

About 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole

2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole (PubChem CID 124959224) has the molecular formula C16H19ClFN3 and a molecular weight of 307.80 g/mol. Its IUPAC name is 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole.

Molecular Properties

Compound Name2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole
PubChem CID124959224
Molecular FormulaC16H19ClFN3
Molecular Weight307.80 g/mol
Exact Mass307.13
IUPAC Name2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole
SMILESCc1cn(C)c([C@H]2CCN(Cc3ccc(Cl)cc3F)C2)n1
InChIInChI=1S/C16H19ClFN3/c1-11-8-20(2)16(19-11)13-5-6-21(10-13)9-12-3-4-14(17)7-15(12)18/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1
InChIKeyGLVWGNHKYJGHKU-ZDUSSCGKSA-N
XLogP3.51
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.80
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole?
The IUPAC name of 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole (CID 124959224) is 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole.
What is the SMILES notation for 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole?
The canonical SMILES for 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole is Cc1cn(C)c([C@H]2CCN(Cc3ccc(Cl)cc3F)C2)n1.
What is the InChIKey of 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole?
The InChIKey is GLVWGNHKYJGHKU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19ClFN3/c1-11-8-20(2)16(19-11)13-5-6-21(10-13)9-12-3-4-14(17)7-15(12)18/h3-4,7-8,13H,5-6,9-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole?
2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole has a molecular weight of 307.80 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(4-chloro-2-fluorophenyl)methyl]pyrrolidin-3-yl]-1,4-dimethylimidazole is sourced from PubChem (CID 124959224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).