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

C23H35N3O3 — CID 59830684

IUPAC2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O3/c1-2-3-11-20-19(23(29)24-18-9-5-4-6-10-18)12-13-21(25-20)26-14-7-8-17(16-26)15-22(27)28/h12-13,17-18H,2-11,14-16H2,1H3,(H,24,29)(H,27,28)/t17-/m0/s1
InChIKeyGTKTXVLDMNTDMQ-KRWDZBQOSA-N
MW401.55 g/mol
LogP4.18
Rot. Bonds8

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

2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 59830684) has the molecular formula C23H35N3O3 and a molecular weight of 401.55 g/mol. Its IUPAC name is 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID59830684
Molecular FormulaC23H35N3O3
Molecular Weight401.55 g/mol
Exact Mass401.27
IUPAC Name2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESCCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1
InChIInChI=1S/C23H35N3O3/c1-2-3-11-20-19(23(29)24-18-9-5-4-6-10-18)12-13-21(25-20)26-14-7-8-17(16-26)15-22(27)28/h12-13,17-18H,2-11,14-16H2,1H3,(H,24,29)(H,27,28)/t17-/m0/s1
InChIKeyGTKTXVLDMNTDMQ-KRWDZBQOSA-N
XLogP4.18
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.55
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid (CID 59830684) is 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is CCCCc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is GTKTXVLDMNTDMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H35N3O3/c1-2-3-11-20-19(23(29)24-18-9-5-4-6-10-18)12-13-21(25-20)26-14-7-8-17(16-26)15-22(27)28/h12-13,17-18H,2-11,14-16H2,1H3,(H,24,29)(H,27,28)/t17-/m0/s1.
What are the key properties of 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 401.55 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[6-butyl-5-(cyclohexylcarbamoyl)-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 59830684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).