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

C29H34N4O3 — CID 134475021

IUPAC3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCC(C)N1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C29H34N4O3/c1-20(2)33-16-12-26(13-17-33)31-29(36)25-5-3-4-24(18-25)27(19-34)32-28(35)23-8-6-21(7-9-23)22-10-14-30-15-11-22/h3-11,14-15,18,20,26-27,34H,12-13,16-17,19H2,1-2H3,(H,31,36)(H,32,35)/t27-/m1/s1
InChIKeyLLWXTFOSFXWWRN-HHHXNRCGSA-N
MW486.62 g/mol
LogP3.81
Rot. Bonds8

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

3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide (PubChem CID 134475021) has the molecular formula C29H34N4O3 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
PubChem CID134475021
Molecular FormulaC29H34N4O3
Molecular Weight486.62 g/mol
Exact Mass486.26
IUPAC Name3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide
SMILESCC(C)N1CCC(NC(=O)c2cccc([C@@H](CO)NC(=O)c3ccc(-c4ccncc4)cc3)c2)CC1
InChIInChI=1S/C29H34N4O3/c1-20(2)33-16-12-26(13-17-33)31-29(36)25-5-3-4-24(18-25)27(19-34)32-28(35)23-8-6-21(7-9-23)22-10-14-30-15-11-22/h3-11,14-15,18,20,26-27,34H,12-13,16-17,19H2,1-2H3,(H,31,36)(H,32,35)/t27-/m1/s1
InChIKeyLLWXTFOSFXWWRN-HHHXNRCGSA-N
XLogP3.81
TPSA94.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.81
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-propan-2-ylpiperidin-4-yl)benzamide?
The IUPAC name of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide (CID 134475021) is 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide.
What is the SMILES notation for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
The canonical SMILES for 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide is CC(C)N1CCC(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-propan-2-ylpiperidin-4-yl)benzamide?
The InChIKey is LLWXTFOSFXWWRN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H34N4O3/c1-20(2)33-16-12-26(13-17-33)31-29(36)25-5-3-4-24(18-25)27(19-34)32-28(35)23-8-6-21(7-9-23)22-10-14-30-15-11-22/h3-11,14-15,18,20,26-27,34H,12-13,16-17,19H2,1-2H3,(H,31,36)(H,32,35)/t27-/m1/s1.
What are the key properties of 3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide?
3-[(1S)-2-hydroxy-1-[(4-pyridin-4-ylbenzoyl)amino]ethyl]-N-(1-propan-2-ylpiperidin-4-yl)benzamide has a molecular weight of 486.62 g/mol, XLogP of 3.81, 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-propan-2-ylpiperidin-4-yl)benzamide is sourced from PubChem (CID 134475021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).