[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone

C18H21FN2O2S — CID 124944169

IUPAC[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C18H21FN2O2S/c1-20(10-14-2-4-16(19)5-3-14)12-18(23)7-8-21(13-18)17(22)15-6-9-24-11-15/h2-6,9,11,23H,7-8,10,12-13H2,1H3/t18-/m0/s1
InChIKeyBHUFSNZWQKDDBU-SFHVURJKSA-N
MW348.44 g/mol
LogP2.60
Rot. Bonds5

About [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 124944169) has the molecular formula C18H21FN2O2S and a molecular weight of 348.44 g/mol. Its IUPAC name is [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID124944169
Molecular FormulaC18H21FN2O2S
Molecular Weight348.44 g/mol
Exact Mass348.13
IUPAC Name[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESCN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccsc2)C1
InChIInChI=1S/C18H21FN2O2S/c1-20(10-14-2-4-16(19)5-3-14)12-18(23)7-8-21(13-18)17(22)15-6-9-24-11-15/h2-6,9,11,23H,7-8,10,12-13H2,1H3/t18-/m0/s1
InChIKeyBHUFSNZWQKDDBU-SFHVURJKSA-N
XLogP2.60
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone with MolForge

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Related Compounds

[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-pyridin-4-ylmethanone
CID 118740283
[3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 127245267
2-cyclopentyl-1-[(3R)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]ethanone
CID 125015288
1-ethylsulfonyl-3-[[(4-fluorophenyl)methyl-methylamino]methyl]pyrrolidin-3-ol
CID 127248085
(4-fluorophenyl)-[4-(thiophene-3-carbonyl)piperazin-1-yl]methanone
CID 36507181
(4-fluorophenyl)-[(3R)-3-hydroxy-3-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]methanone
CID 125003041
[(3S)-3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-pyrazin-2-ylmethanone
CID 124947723
[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-thiophen-3-ylmethanone
CID 99972021
[3-hydroxy-3-[[(4-methoxyphenyl)methyl-methylamino]methyl]pyrrolidin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 127245257
(3-hydroxy-3-methylpiperidin-1-yl)-thiophen-3-ylmethanone
CID 115874944
[8-(5-fluoropyrimidin-2-yl)-2,8-diazaspiro[4.5]decan-2-yl]-thiophen-3-ylmethanone
CID 97449449
4-[[(1-hydroxycyclopentyl)methyl-methylamino]methyl]benzoic acid
CID 65212652

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 124944169) is [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone is CN(Cc1ccc(F)cc1)C[C@@]1(O)CCN(C(=O)c2ccsc2)C1.
What is the InChIKey of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is BHUFSNZWQKDDBU-SFHVURJKSA-N. The full InChI is InChI=1S/C18H21FN2O2S/c1-20(10-14-2-4-16(19)5-3-14)12-18(23)7-8-21(13-18)17(22)15-6-9-24-11-15/h2-6,9,11,23H,7-8,10,12-13H2,1H3/t18-/m0/s1.
What are the key properties of [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 348.44 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(4-fluorophenyl)methyl-methylamino]methyl]-3-hydroxypyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 124944169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).