(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide

C18H27F2N3O2S — CID 138990549

IUPAC(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2ccsc2)[C@H](CO)[C@@H]1CN1CCC(F)(F)CC1
InChIInChI=1S/C18H27F2N3O2S/c1-2-13-9-23(17(25)21-14-3-8-26-12-14)16(11-24)15(13)10-22-6-4-18(19,20)5-7-22/h3,8,12-13,15-16,24H,2,4-7,9-11H2,1H3,(H,21,25)/t13-,15-,16-/m1/s1
InChIKeyLWWMDSMBINKMDG-FVQBIDKESA-N
MW387.50 g/mol
LogP3.33
Rot. Bonds5

About (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide

(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide (PubChem CID 138990549) has the molecular formula C18H27F2N3O2S and a molecular weight of 387.50 g/mol. Its IUPAC name is (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
PubChem CID138990549
Molecular FormulaC18H27F2N3O2S
Molecular Weight387.50 g/mol
Exact Mass387.18
IUPAC Name(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide
SMILESCC[C@@H]1CN(C(=O)Nc2ccsc2)[C@H](CO)[C@@H]1CN1CCC(F)(F)CC1
InChIInChI=1S/C18H27F2N3O2S/c1-2-13-9-23(17(25)21-14-3-8-26-12-14)16(11-24)15(13)10-22-6-4-18(19,20)5-7-22/h3,8,12-13,15-16,24H,2,4-7,9-11H2,1H3,(H,21,25)/t13-,15-,16-/m1/s1
InChIKeyLWWMDSMBINKMDG-FVQBIDKESA-N
XLogP3.33
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
The IUPAC name of (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide (CID 138990549) is (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
The canonical SMILES for (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide is CC[C@@H]1CN(C(=O)Nc2ccsc2)[C@H](CO)[C@@H]1CN1CCC(F)(F)CC1.
What is the InChIKey of (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
The InChIKey is LWWMDSMBINKMDG-FVQBIDKESA-N. The full InChI is InChI=1S/C18H27F2N3O2S/c1-2-13-9-23(17(25)21-14-3-8-26-12-14)16(11-24)15(13)10-22-6-4-18(19,20)5-7-22/h3,8,12-13,15-16,24H,2,4-7,9-11H2,1H3,(H,21,25)/t13-,15-,16-/m1/s1.
What are the key properties of (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide?
(2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide has a molecular weight of 387.50 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-4-ethyl-2-(hydroxymethyl)-N-thiophen-3-ylpyrrolidine-1-carboxamide is sourced from PubChem (CID 138990549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).