[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol

C20H23F2NO — CID 127037249

IUPAC[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(CN2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C20H23F2NO/c1-13-9-15(10-14(2)20(13)22)11-23-18(12-24)7-8-19(23)16-3-5-17(21)6-4-16/h3-6,9-10,18-19,24H,7-8,11-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyVTGKGYFBEZNAEB-RBUKOAKNSA-N
MW331.41 g/mol
LogP4.28
Rot. Bonds4

About [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol

[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (PubChem CID 127037249) has the molecular formula C20H23F2NO and a molecular weight of 331.41 g/mol. Its IUPAC name is [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
PubChem CID127037249
Molecular FormulaC20H23F2NO
Molecular Weight331.41 g/mol
Exact Mass331.17
IUPAC Name[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol
SMILESCc1cc(CN2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F
InChIInChI=1S/C20H23F2NO/c1-13-9-15(10-14(2)20(13)22)11-23-18(12-24)7-8-19(23)16-3-5-17(21)6-4-16/h3-6,9-10,18-19,24H,7-8,11-12H2,1-2H3/t18-,19+/m0/s1
InChIKeyVTGKGYFBEZNAEB-RBUKOAKNSA-N
XLogP4.28
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol (CID 127037249) is [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is Cc1cc(CN2[C@H](CO)CC[C@@H]2c2ccc(F)cc2)cc(C)c1F.
What is the InChIKey of [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
The InChIKey is VTGKGYFBEZNAEB-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23F2NO/c1-13-9-15(10-14(2)20(13)22)11-23-18(12-24)7-8-19(23)16-3-5-17(21)6-4-16/h3-6,9-10,18-19,24H,7-8,11-12H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol?
[(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol has a molecular weight of 331.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-1-[(4-fluoro-3,5-dimethylphenyl)methyl]-5-(4-fluorophenyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 127037249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).