3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide

C37H43F2N3O5S — CID 158898683

About 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide

3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide (PubChem CID 158898683) has the molecular formula C37H43F2N3O5S and a molecular weight of 679.83 g/mol. Its IUPAC name is 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide
• PubChem CID: 158898683
• Molecular Formula: C37H43F2N3O5S
• Molecular Weight: 679.83 g/mol
• Exact Mass: 679.29
• IUPAC Name: 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide
• SMILES: CCCN(CCC)C(=O)c1cc(C)cc(C(=O)CC(Cc2cc(F)cc(F)c2)[C@H](O)C2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)c1
• InChI: InChI=1S/C37H43F2N3O5S/c1-4-12-41(13-5-2)37(45)31-16-25(3)15-29(20-31)35(43)21-30(17-27-18-32(38)22-33(39)19-27)36(44)28-7-6-14-42(24-28)48(46,47)34-10-8-26(23-40)9-11-34/h8-11,15-16,18-20,22,28,30,36,44H,4-7,12-14,17,21,24H2,1-3H3/t28?,30?,36-/m1/s1
• InChIKey: JFDQMIUJBGZKAF-CGYZTZRKSA-N
• XLogP: 6.30
• TPSA: 118.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.83
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide?

The IUPAC name of 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide (CID 158898683) is 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide.

What is the SMILES notation for 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide?

The canonical SMILES for 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)CC(Cc2cc(F)cc(F)c2)[C@H](O)C2CCCN(S(=O)(=O)c3ccc(C#N)cc3)C2)c1.

What is the InChIKey of 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide?

The InChIKey is JFDQMIUJBGZKAF-CGYZTZRKSA-N. The full InChI is InChI=1S/C37H43F2N3O5S/c1-4-12-41(13-5-2)37(45)31-16-25(3)15-29(20-31)35(43)21-30(17-27-18-32(38)22-33(39)19-27)36(44)28-7-6-14-42(24-28)48(46,47)34-10-8-26(23-40)9-11-34/h8-11,15-16,18-20,22,28,30,36,44H,4-7,12-14,17,21,24H2,1-3H3/t28?,30?,36-/m1/s1.

What are the key properties of 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide?

3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide has a molecular weight of 679.83 g/mol, XLogP of 6.30, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-4-[1-(4-cyanophenyl)sulfonylpiperidin-3-yl]-3-[(3,5-difluorophenyl)methyl]-4-hydroxybutanoyl]-5-methyl-N,N-dipropylbenzamide is sourced from PubChem (CID 158898683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).