N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide

C42H44FN5O3 — CID 44536224

About N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide

N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide (PubChem CID 44536224) has the molecular formula C42H44FN5O3 and a molecular weight of 685.84 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide
• PubChem CID: 44536224
• Molecular Formula: C42H44FN5O3
• Molecular Weight: 685.84 g/mol
• Exact Mass: 685.34
• IUPAC Name: N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide
• SMILES: COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F
• InChI: InChI=1S/C42H44FN5O3/c1-51-41-17-14-36(24-38(41)43)40(49)16-18-42(50)48(37-19-22-47(23-20-37)29-31-6-3-2-4-7-31)30-32-9-12-35(13-10-32)39-15-11-34(28-46-39)27-45-26-33-8-5-21-44-25-33/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3
• InChIKey: WVERAKKXMFPYPM-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 87.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.84
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide?

The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide (CID 44536224) is N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide.

What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide?

The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide is COc1ccc(C(=O)CCC(=O)N(Cc2ccc(-c3ccc(CNCc4cccnc4)cn3)cc2)C2CCN(Cc3ccccc3)CC2)cc1F.

What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide?

The InChIKey is WVERAKKXMFPYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44FN5O3/c1-51-41-17-14-36(24-38(41)43)40(49)16-18-42(50)48(37-19-22-47(23-20-37)29-31-6-3-2-4-7-31)30-32-9-12-35(13-10-32)39-15-11-34(28-46-39)27-45-26-33-8-5-21-44-25-33/h2-15,17,21,24-25,28,37,45H,16,18-20,22-23,26-27,29-30H2,1H3.

What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide?

N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide has a molecular weight of 685.84 g/mol, XLogP of 7.24, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-benzylpiperidin-4-yl)-4-(3-fluoro-4-methoxyphenyl)-4-oxo-N-[[4-[5-[(pyridin-3-ylmethylamino)methyl]-2-pyridinyl]phenyl]methyl]butanamide is sourced from PubChem (CID 44536224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).