(2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C26H29ClN4O4 — CID 54587743

IUPAC(2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H29ClN4O4/c1-17(18-8-12-21(13-9-18)31-16-4-14-28-31)29-25(34)23(32)24(33)26(35)30-15-3-2-5-22(30)19-6-10-20(27)11-7-19/h4,6-14,16-17,22-24,32-33H,2-3,5,15H2,1H3,(H,29,34)/t17-,22?,23-,24-/m1/s1
InChIKeyJSERLHVWMSVIHR-WRJCVHQSSA-N
MW497.00 g/mol
LogP3.18
Rot. Bonds7

About (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54587743) has the molecular formula C26H29ClN4O4 and a molecular weight of 497.00 g/mol. Its IUPAC name is (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54587743
Molecular FormulaC26H29ClN4O4
Molecular Weight497.00 g/mol
Exact Mass496.19
IUPAC Name(2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C26H29ClN4O4/c1-17(18-8-12-21(13-9-18)31-16-4-14-28-31)29-25(34)23(32)24(33)26(35)30-15-3-2-5-22(30)19-6-10-20(27)11-7-19/h4,6-14,16-17,22-24,32-33H,2-3,5,15H2,1H3,(H,29,34)/t17-,22?,23-,24-/m1/s1
InChIKeyJSERLHVWMSVIHR-WRJCVHQSSA-N
XLogP3.18
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.00
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54587743) is (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCCCC1c1ccc(Cl)cc1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is JSERLHVWMSVIHR-WRJCVHQSSA-N. The full InChI is InChI=1S/C26H29ClN4O4/c1-17(18-8-12-21(13-9-18)31-16-4-14-28-31)29-25(34)23(32)24(33)26(35)30-15-3-2-5-22(30)19-6-10-20(27)11-7-19/h4,6-14,16-17,22-24,32-33H,2-3,5,15H2,1H3,(H,29,34)/t17-,22?,23-,24-/m1/s1.
What are the key properties of (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 497.00 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[2-(4-chlorophenyl)piperidin-1-yl]-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54587743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).