[(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

C20H23ClF2N2O — CID 45224197

IUPAC[(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1[C@H](CO)C[C@H](CNCc2ccc(Cl)c(F)c2)[C@@H]1c1ccccc1F
InChIInChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3/t14-,15+,20-/m1/s1
InChIKeyODPLOBOUUYBVJC-QEEYODRMSA-N
MW380.87 g/mol
LogP3.76
Rot. Bonds6

About [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol

[(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol (PubChem CID 45224197) has the molecular formula C20H23ClF2N2O and a molecular weight of 380.87 g/mol. Its IUPAC name is [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
PubChem CID45224197
Molecular FormulaC20H23ClF2N2O
Molecular Weight380.87 g/mol
Exact Mass380.15
IUPAC Name[(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol
SMILESCN1[C@H](CO)C[C@H](CNCc2ccc(Cl)c(F)c2)[C@@H]1c1ccccc1F
InChIInChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3/t14-,15+,20-/m1/s1
InChIKeyODPLOBOUUYBVJC-QEEYODRMSA-N
XLogP3.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.87
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Propanol, 2-((p-chlorobenzyl)amino)-3-phenyl-
CID 205354
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CID 50950054
3-[(3R*,4S*)-1-(4-chloro-3-fluorobenzyl)-4-(dimethylamino)piperidin-3-yl]propan-1-ol
CID 72894613
[(2S*,4R*,5R*)-4-[(benzylamino)methyl]-5-(4-chlorophenyl)-1-ethyl-2-methyl-2-pyrrolidinyl]methanol
CID 133115518
(2S,3R,4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 57410956
(2R,3S)-3-amino-1-[(3-chlorophenyl)methylamino]-4-(2-fluorophenyl)butan-2-ol
CID 57754083
2-[(3R,4S)-3-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67057911
2-[(4R)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67057912
2-[(4S)-1-benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67057916
2-[1-Benzyl-4-(4-chloro-3-fluorophenyl)pyrrolidin-3-yl]ethanol
CID 67057922
4-(3-Chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 67957834
(4S,5R)-4-(3-chloro-2-fluorophenyl)-3-(4-chloro-2-fluorophenyl)-2-(2,2-dimethylpropyl)-5-(hydroxymethyl)pyrrolidine-3-carbonitrile
CID 67959527

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol (CID 45224197) is [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol is CN1[C@H](CO)C[C@H](CNCc2ccc(Cl)c(F)c2)[C@@H]1c1ccccc1F.
What is the InChIKey of [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol?
The InChIKey is ODPLOBOUUYBVJC-QEEYODRMSA-N. The full InChI is InChI=1S/C20H23ClF2N2O/c1-25-15(12-26)9-14(20(25)16-4-2-3-5-18(16)22)11-24-10-13-6-7-17(21)19(23)8-13/h2-8,14-15,20,24,26H,9-12H2,1H3/t14-,15+,20-/m1/s1.
What are the key properties of [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol?
[(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol has a molecular weight of 380.87 g/mol, XLogP of 3.76, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-[[(4-chloro-3-fluorophenyl)methylamino]methyl]-5-(2-fluorophenyl)-1-methylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 45224197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).