3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide

C28H29F3N4O3 — CID 139400387

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)18-35-14-10-24(11-15-35)33-27(38)23-3-1-2-22(16-23)25(17-36)34-26(37)21-6-4-19(5-7-21)20-8-12-32-13-9-20/h1-9,12-13,16,24-25,36H,10-11,14-15,17-18H2,(H,33,38)(H,34,37)/t25-/m1/s1
InChIKeySGJZTWNMDXDAKV-RUZDIDTESA-N
MW526.56 g/mol
LogP3.97
Rot. Bonds8

About 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide (PubChem CID 139400387) has the molecular formula C28H29F3N4O3 and a molecular weight of 526.56 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
PubChem CID139400387
Molecular FormulaC28H29F3N4O3
Molecular Weight526.56 g/mol
Exact Mass526.22
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide
SMILESO=C(NC1CCN(CC(F)(F)F)CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1
InChIInChI=1S/C28H29F3N4O3/c29-28(30,31)18-35-14-10-24(11-15-35)33-27(38)23-3-1-2-22(16-23)25(17-36)34-26(37)21-6-4-19(5-7-21)20-8-12-32-13-9-20/h1-9,12-13,16,24-25,36H,10-11,14-15,17-18H2,(H,33,38)(H,34,37)/t25-/m1/s1
InChIKeySGJZTWNMDXDAKV-RUZDIDTESA-N
XLogP3.97
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.56
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide (CID 139400387) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide is O=C(NC1CCN(CC(F)(F)F)CC1)c1cccc([C@@H](CO)NC(=O)c2ccc(-c3ccncc3)cc2)c1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide?
The InChIKey is SGJZTWNMDXDAKV-RUZDIDTESA-N. The full InChI is InChI=1S/C28H29F3N4O3/c29-28(30,31)18-35-14-10-24(11-15-35)33-27(38)23-3-1-2-22(16-23)25(17-36)34-26(37)21-6-4-19(5-7-21)20-8-12-32-13-9-20/h1-9,12-13,16,24-25,36H,10-11,14-15,17-18H2,(H,33,38)(H,34,37)/t25-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide has a molecular weight of 526.56 g/mol, XLogP of 3.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]benzamide is sourced from PubChem (CID 139400387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).