[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

C20H32FN3O — CID 70767794

IUPAC[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCc1cc(F)ccc1N1CCC(N2C[C@@H](CN(C)C)[C@@H](CO)C2)CC1
InChIInChI=1S/C20H32FN3O/c1-15-10-18(21)4-5-20(15)23-8-6-19(7-9-23)24-12-16(11-22(2)3)17(13-24)14-25/h4-5,10,16-17,19,25H,6-9,11-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyRFLMVHFWGBHLKB-IAGOWNOFSA-N
MW349.49 g/mol
LogP2.20
Rot. Bonds5

About [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol

[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol (PubChem CID 70767794) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
PubChem CID70767794
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol
SMILESCc1cc(F)ccc1N1CCC(N2C[C@@H](CN(C)C)[C@@H](CO)C2)CC1
InChIInChI=1S/C20H32FN3O/c1-15-10-18(21)4-5-20(15)23-8-6-19(7-9-23)24-12-16(11-22(2)3)17(13-24)14-25/h4-5,10,16-17,19,25H,6-9,11-14H2,1-3H3/t16-,17-/m1/s1
InChIKeyRFLMVHFWGBHLKB-IAGOWNOFSA-N
XLogP2.20
TPSA29.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol (CID 70767794) is [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol is Cc1cc(F)ccc1N1CCC(N2C[C@@H](CN(C)C)[C@@H](CO)C2)CC1.
What is the InChIKey of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
The InChIKey is RFLMVHFWGBHLKB-IAGOWNOFSA-N. The full InChI is InChI=1S/C20H32FN3O/c1-15-10-18(21)4-5-20(15)23-8-6-19(7-9-23)24-12-16(11-22(2)3)17(13-24)14-25/h4-5,10,16-17,19,25H,6-9,11-14H2,1-3H3/t16-,17-/m1/s1.
What are the key properties of [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol?
[(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol has a molecular weight of 349.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-[(dimethylamino)methyl]-1-[1-(4-fluoro-2-methylphenyl)piperidin-4-yl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 70767794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).