2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

C21H29F2N3O3S — CID 24948284

IUPAC2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C21H29F2N3O3S/c1-2-12-30-19-16(20(29)25-10-7-21(22,23)8-11-25)5-6-17(24-19)26-9-3-4-15(14-26)13-18(27)28/h5-6,15H,2-4,7-14H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyOQGIUZADBRQLNO-HNNXBMFYSA-N
MW441.54 g/mol
LogP4.15
Rot. Bonds7

About 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 24948284) has the molecular formula C21H29F2N3O3S and a molecular weight of 441.54 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID24948284
Molecular FormulaC21H29F2N3O3S
Molecular Weight441.54 g/mol
Exact Mass441.19
IUPAC Name2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C21H29F2N3O3S/c1-2-12-30-19-16(20(29)25-10-7-21(22,23)8-11-25)5-6-17(24-19)26-9-3-4-15(14-26)13-18(27)28/h5-6,15H,2-4,7-14H2,1H3,(H,27,28)/t15-/m0/s1
InChIKeyOQGIUZADBRQLNO-HNNXBMFYSA-N
XLogP4.15
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid (CID 24948284) is 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is CCCSc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is OQGIUZADBRQLNO-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H29F2N3O3S/c1-2-12-30-19-16(20(29)25-10-7-21(22,23)8-11-25)5-6-17(24-19)26-9-3-4-15(14-26)13-18(27)28/h5-6,15H,2-4,7-14H2,1H3,(H,27,28)/t15-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 441.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(4,4-difluoropiperidine-1-carbonyl)-6-propylsulfanyl-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 24948284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).