3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide

C36H43F2N3O4 — CID 148830009

About 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide

3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide (PubChem CID 148830009) has the molecular formula C36H43F2N3O4 and a molecular weight of 619.75 g/mol. Its IUPAC name is 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
• PubChem CID: 148830009
• Molecular Formula: C36H43F2N3O4
• Molecular Weight: 619.75 g/mol
• Exact Mass: 619.32
• IUPAC Name: 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(C(=O)c3ccncc3)C2)c1
• InChI: InChI=1S/C36H43F2N3O4/c1-4-12-40(13-5-2)36(45)30-16-24(3)15-28(20-30)33(42)21-29(17-25-18-31(37)22-32(38)19-25)34(43)27-7-6-14-41(23-27)35(44)26-8-10-39-11-9-26/h8-11,15-16,18-20,22,27,29,34,43H,4-7,12-14,17,21,23H2,1-3H3/t27-,29-,34-/m1/s1
• InChIKey: OTMLONWKHQTDPR-DBLDZIMNSA-N
• XLogP: 6.28
• TPSA: 90.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.75
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

The IUPAC name of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide (CID 148830009) is 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide.

What is the SMILES notation for 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

The canonical SMILES for 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)C[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2CCCN(C(=O)c3ccncc3)C2)c1.

What is the InChIKey of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

The InChIKey is OTMLONWKHQTDPR-DBLDZIMNSA-N. The full InChI is InChI=1S/C36H43F2N3O4/c1-4-12-40(13-5-2)36(45)30-16-24(3)15-28(20-30)33(42)21-29(17-25-18-31(37)22-32(38)19-25)34(43)27-7-6-14-41(23-27)35(44)26-8-10-39-11-9-26/h8-11,15-16,18-20,22,27,29,34,43H,4-7,12-14,17,21,23H2,1-3H3/t27-,29-,34-/m1/s1.

What are the key properties of 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide?

3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide has a molecular weight of 619.75 g/mol, XLogP of 6.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R,4S)-3-[(3,5-difluorophenyl)methyl]-4-hydroxy-4-[(3R)-1-(pyridine-4-carbonyl)piperidin-3-yl]butanoyl]-5-methyl-N,N-dipropylbenzamide is sourced from PubChem (CID 148830009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).