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

C27H30N4O3 — CID 134475014

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C27H30N4O3/c1-31-15-11-24(12-16-31)29-27(34)23-4-2-3-22(17-23)25(18-32)30-26(33)21-7-5-19(6-8-21)20-9-13-28-14-10-20/h2-10,13-14,17,24-25,32H,11-12,15-16,18H2,1H3,(H,29,34)(H,30,33)/t25-/m1/s1
InChIKeyPHCOOJKRVLFDLL-RUZDIDTESA-N
MW458.56 g/mol
LogP3.04
Rot. Bonds7

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

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 134475014) has the molecular formula C27H30N4O3 and a molecular weight of 458.56 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID134475014
Molecular FormulaC27H30N4O3
Molecular Weight458.56 g/mol
Exact Mass458.23
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C27H30N4O3/c1-31-15-11-24(12-16-31)29-27(34)23-4-2-3-22(17-23)25(18-32)30-26(33)21-7-5-19(6-8-21)20-9-13-28-14-10-20/h2-10,13-14,17,24-25,32H,11-12,15-16,18H2,1H3,(H,29,34)(H,30,33)/t25-/m1/s1
InChIKeyPHCOOJKRVLFDLL-RUZDIDTESA-N
XLogP3.04
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 53.04
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-methylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 134475014) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1.
What is the InChIKey of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is PHCOOJKRVLFDLL-RUZDIDTESA-N. The full InChI is InChI=1S/C27H30N4O3/c1-31-15-11-24(12-16-31)29-27(34)23-4-2-3-22(17-23)25(18-32)30-26(33)21-7-5-19(6-8-21)20-9-13-28-14-10-20/h2-10,13-14,17,24-25,32H,11-12,15-16,18H2,1H3,(H,29,34)(H,30,33)/t25-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 458.56 g/mol, XLogP of 3.04, 7 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-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134475014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).