N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide

C29H35N5O3 — CID 57111700

About N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide

N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide (PubChem CID 57111700) has the molecular formula C29H35N5O3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide.

Molecular Properties

• Compound Name: N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
• PubChem CID: 57111700
• Molecular Formula: C29H35N5O3
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.27
• IUPAC Name: N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide
• SMILES: CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(CO)Cc3ccccc3)cc2)CC1
• InChI: InChI=1S/C29H35N5O3/c1-21(2)31-26-9-6-14-30-27(26)33-15-17-34(18-16-33)29(37)24-12-10-23(11-13-24)28(36)32-25(20-35)19-22-7-4-3-5-8-22/h3-14,21,25,31,35H,15-20H2,1-2H3,(H,32,36)
• InChIKey: LTGCVIIUTHFPBQ-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 97.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The IUPAC name of N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide (CID 57111700) is N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide.

What is the SMILES notation for N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The canonical SMILES for N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide is CC(C)Nc1cccnc1N1CCN(C(=O)c2ccc(C(=O)NC(CO)Cc3ccccc3)cc2)CC1.

What is the InChIKey of N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

The InChIKey is LTGCVIIUTHFPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O3/c1-21(2)31-26-9-6-14-30-27(26)33-15-17-34(18-16-33)29(37)24-12-10-23(11-13-24)28(36)32-25(20-35)19-22-7-4-3-5-8-22/h3-14,21,25,31,35H,15-20H2,1-2H3,(H,32,36).

What are the key properties of N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide?

N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide has a molecular weight of 501.63 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-hydroxy-3-phenylpropan-2-yl)-4-[4-[3-(propan-2-ylamino)-2-pyridinyl]piperazine-1-carbonyl]benzamide is sourced from PubChem (CID 57111700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).