methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate

C37H36Cl2FN3O4S — CID 163814919

About methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate

methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate (PubChem CID 163814919) has the molecular formula C37H36Cl2FN3O4S and a molecular weight of 708.68 g/mol. Its IUPAC name is methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate
• PubChem CID: 163814919
• Molecular Formula: C37H36Cl2FN3O4S
• Molecular Weight: 708.68 g/mol
• Exact Mass: 707.18
• IUPAC Name: methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate
• SMILES: COC(=O)CN(C[C@@H](CCN1CCC(c2ccc(F)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12
• InChI: InChI=1S/C37H36Cl2FN3O4S/c1-47-36(44)23-43(37(45)32-18-24(21-41)17-27-5-3-4-6-30(27)32)22-28(26-7-10-33(38)34(39)19-26)13-16-42-14-11-25(12-15-42)31-9-8-29(40)20-35(31)48(2)46/h3-10,17-20,25,28H,11-16,22-23H2,1-2H3/t28-,48-/m1/s1
• InChIKey: NQMDRYJPPFNKNW-AIGCYKTRSA-N
• XLogP: 7.56
• TPSA: 90.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.68
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate?

The IUPAC name of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate (CID 163814919) is methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate.

What is the SMILES notation for methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate?

The canonical SMILES for methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate is COC(=O)CN(C[C@@H](CCN1CCC(c2ccc(F)cc2[S@@](C)=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C#N)cc2ccccc12.

What is the InChIKey of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate?

The InChIKey is NQMDRYJPPFNKNW-AIGCYKTRSA-N. The full InChI is InChI=1S/C37H36Cl2FN3O4S/c1-47-36(44)23-43(37(45)32-18-24(21-41)17-27-5-3-4-6-30(27)32)22-28(26-7-10-33(38)34(39)19-26)13-16-42-14-11-25(12-15-42)31-9-8-29(40)20-35(31)48(2)46/h3-10,17-20,25,28H,11-16,22-23H2,1-2H3/t28-,48-/m1/s1.

What are the key properties of methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate?

methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate has a molecular weight of 708.68 g/mol, XLogP of 7.56, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3-cyanonaphthalene-1-carbonyl)-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[4-fluoro-2-[(R)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]amino]acetate is sourced from PubChem (CID 163814919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).