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

C27H35N3O4 — CID 162668198

IUPAC2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESC[C@@H](Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C27H35N3O4/c1-19(21-10-4-2-5-11-21)34-27-23(26(33)28-22-12-6-3-7-13-22)14-15-24(29-27)30-16-8-9-20(18-30)17-25(31)32/h2,4-5,10-11,14-15,19-20,22H,3,6-9,12-13,16-18H2,1H3,(H,28,33)(H,31,32)/t19-,20+/m1/s1
InChIKeyQUMULKJLNMZPNL-UXHICEINSA-N
MW465.59 g/mol
LogP4.98
Rot. Bonds8

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

2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (PubChem CID 162668198) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
PubChem CID162668198
Molecular FormulaC27H35N3O4
Molecular Weight465.59 g/mol
Exact Mass465.26
IUPAC Name2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid
SMILESC[C@@H](Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)c1ccccc1
InChIInChI=1S/C27H35N3O4/c1-19(21-10-4-2-5-11-21)34-27-23(26(33)28-22-12-6-3-7-13-22)14-15-24(29-27)30-16-8-9-20(18-30)17-25(31)32/h2,4-5,10-11,14-15,19-20,22H,3,6-9,12-13,16-18H2,1H3,(H,28,33)(H,31,32)/t19-,20+/m1/s1
InChIKeyQUMULKJLNMZPNL-UXHICEINSA-N
XLogP4.98
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.59
LogP ≤ 54.98
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-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid (CID 162668198) is 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is C[C@@H](Oc1nc(N2CCC[C@@H](CC(=O)O)C2)ccc1C(=O)NC1CCCCC1)c1ccccc1.
What is the InChIKey of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
The InChIKey is QUMULKJLNMZPNL-UXHICEINSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-19(21-10-4-2-5-11-21)34-27-23(26(33)28-22-12-6-3-7-13-22)14-15-24(29-27)30-16-8-9-20(18-30)17-25(31)32/h2,4-5,10-11,14-15,19-20,22H,3,6-9,12-13,16-18H2,1H3,(H,28,33)(H,31,32)/t19-,20+/m1/s1.
What are the key properties of 2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid?
2-[(3S)-1-[5-(cyclohexylcarbamoyl)-6-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid has a molecular weight of 465.59 g/mol, XLogP of 4.98, 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-[(1R)-1-phenylethoxy]-2-pyridinyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 162668198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).