4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile

C26H26FN3O2S — CID 171990528

IUPAC4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCC(C)(O)c1ccc(-c2sc(C(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C26H26FN3O2S/c1-26(2,32)19-9-7-16(8-10-19)24-21(17-5-6-18(14-28)22(27)12-17)13-23(33-24)25(31)30-11-3-4-20(29)15-30/h5-10,12-13,20,32H,3-4,11,15,29H2,1-2H3/t20-/m1/s1
InChIKeyXRMOAAXBUSMSKP-HXUWFJFHSA-N
MW463.58 g/mol
LogP4.88
Rot. Bonds4

About 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 171990528) has the molecular formula C26H26FN3O2S and a molecular weight of 463.58 g/mol. Its IUPAC name is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID171990528
Molecular FormulaC26H26FN3O2S
Molecular Weight463.58 g/mol
Exact Mass463.17
IUPAC Name4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile
SMILESCC(C)(O)c1ccc(-c2sc(C(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1
InChIInChI=1S/C26H26FN3O2S/c1-26(2,32)19-9-7-16(8-10-19)24-21(17-5-6-18(14-28)22(27)12-17)13-23(33-24)25(31)30-11-3-4-20(29)15-30/h5-10,12-13,20,32H,3-4,11,15,29H2,1-2H3/t20-/m1/s1
InChIKeyXRMOAAXBUSMSKP-HXUWFJFHSA-N
XLogP4.88
TPSA90.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile (CID 171990528) is 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile is CC(C)(O)c1ccc(-c2sc(C(=O)N3CCC[C@@H](N)C3)cc2-c2ccc(C#N)c(F)c2)cc1.
What is the InChIKey of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is XRMOAAXBUSMSKP-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H26FN3O2S/c1-26(2,32)19-9-7-16(8-10-19)24-21(17-5-6-18(14-28)22(27)12-17)13-23(33-24)25(31)30-11-3-4-20(29)15-30/h5-10,12-13,20,32H,3-4,11,15,29H2,1-2H3/t20-/m1/s1.
What are the key properties of 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 463.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-[4-(2-hydroxypropan-2-yl)phenyl]thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 171990528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).