N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide

C29H29N5O3 — CID 67114265

About N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide

N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide (PubChem CID 67114265) has the molecular formula C29H29N5O3 and a molecular weight of 495.58 g/mol. Its IUPAC name is N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
• PubChem CID: 67114265
• Molecular Formula: C29H29N5O3
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.23
• IUPAC Name: N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide
• SMILES: O=C(Nc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1
• InChI: InChI=1S/C29H29N5O3/c35-27-14-17-34(18-15-27)26-11-1-20(2-12-26)28(36)32-24-7-3-22(4-8-24)31-23-5-9-25(10-6-23)33-29(37)21-13-16-30-19-21/h1-13,16,19,27,30-31,35H,14-15,17-18H2,(H,32,36)(H,33,37)
• InChIKey: XPTZYNBNIMNLEM-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 109.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

The IUPAC name of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide (CID 67114265) is N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide.

What is the SMILES notation for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

The canonical SMILES for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide is O=C(Nc1ccc(Nc2ccc(NC(=O)c3cc[nH]c3)cc2)cc1)c1ccc(N2CCC(O)CC2)cc1.

What is the InChIKey of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

The InChIKey is XPTZYNBNIMNLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3/c35-27-14-17-34(18-15-27)26-11-1-20(2-12-26)28(36)32-24-7-3-22(4-8-24)31-23-5-9-25(10-6-23)33-29(37)21-13-16-30-19-21/h1-13,16,19,27,30-31,35H,14-15,17-18H2,(H,32,36)(H,33,37).

What are the key properties of N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide?

N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide has a molecular weight of 495.58 g/mol, XLogP of 5.22, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[4-(4-hydroxypiperidin-1-yl)benzoyl]amino]anilino]phenyl]-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 67114265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).