2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid

C26H32FN3O3S — CID 162675615

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1
InChIInChI=1S/C26H32FN3O3S/c27-22-11-5-4-8-19(22)17-34-26-21(25(33)28-20-9-2-1-3-10-20)12-13-23(29-26)30-14-6-7-18(16-30)15-24(31)32/h4-5,8,11-13,18,20H,1-3,6-7,9-10,14-17H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyIFPWZTDQCKLUOJ-SFHVURJKSA-N
MW485.63 g/mol
LogP5.27
Rot. Bonds8

About 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162675615) has the molecular formula C26H32FN3O3S and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162675615
Molecular FormulaC26H32FN3O3S
Molecular Weight485.63 g/mol
Exact Mass485.21
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1
InChIInChI=1S/C26H32FN3O3S/c27-22-11-5-4-8-19(22)17-34-26-21(25(33)28-20-9-2-1-3-10-20)12-13-23(29-26)30-14-6-7-18(16-30)15-24(31)32/h4-5,8,11-13,18,20H,1-3,6-7,9-10,14-17H2,(H,28,33)(H,31,32)/t18-/m0/s1
InChIKeyIFPWZTDQCKLUOJ-SFHVURJKSA-N
XLogP5.27
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.63
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162675615) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid is O=C(O)C[C@@H]1CCCN(c2ccc(C(=O)NC3CCCCC3)c(SCc3ccccc3F)n2)C1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is IFPWZTDQCKLUOJ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H32FN3O3S/c27-22-11-5-4-8-19(22)17-34-26-21(25(33)28-20-9-2-1-3-10-20)12-13-23(29-26)30-14-6-7-18(16-30)15-24(31)32/h4-5,8,11-13,18,20H,1-3,6-7,9-10,14-17H2,(H,28,33)(H,31,32)/t18-/m0/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 485.63 g/mol, XLogP of 5.27, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(2-fluorophenyl)methylsulfanyl]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162675615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).