N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide

C37H38Cl2N4O4S — CID 58649605

About N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide

N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide (PubChem CID 58649605) has the molecular formula C37H38Cl2N4O4S and a molecular weight of 705.71 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide
• PubChem CID: 58649605
• Molecular Formula: C37H38Cl2N4O4S
• Molecular Weight: 705.71 g/mol
• Exact Mass: 704.20
• IUPAC Name: N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide
• SMILES: COc1ccc(C2CCN(CCC(CN(CC(N)=O)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1
• InChI: InChI=1S/C37H38Cl2N4O4S/c1-47-29-8-9-31(35(20-29)48(2)46)25-11-14-42(15-12-25)16-13-28(26-7-10-33(38)34(39)19-26)22-43(23-36(41)44)37(45)32-18-24(21-40)17-27-5-3-4-6-30(27)32/h3-10,17-20,25,28H,11-16,22-23H2,1-2H3,(H2,41,44)/t28?,48-/m0/s1
• InChIKey: QAJLFCYBVWKUOO-XFKZSHEBSA-N
• XLogP: 6.75
• TPSA: 116.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.71
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide?

The IUPAC name of N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide (CID 58649605) is N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide.

What is the SMILES notation for N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide?

The canonical SMILES for N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide is COc1ccc(C2CCN(CCC(CN(CC(N)=O)C(=O)c3cc(C#N)cc4ccccc34)c3ccc(Cl)c(Cl)c3)CC2)c([S@](C)=O)c1.

What is the InChIKey of N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide?

The InChIKey is QAJLFCYBVWKUOO-XFKZSHEBSA-N. The full InChI is InChI=1S/C37H38Cl2N4O4S/c1-47-29-8-9-31(35(20-29)48(2)46)25-11-14-42(15-12-25)16-13-28(26-7-10-33(38)34(39)19-26)22-43(23-36(41)44)37(45)32-18-24(21-40)17-27-5-3-4-6-30(27)32/h3-10,17-20,25,28H,11-16,22-23H2,1-2H3,(H2,41,44)/t28?,48-/m0/s1.

What are the key properties of N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide?

N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide has a molecular weight of 705.71 g/mol, XLogP of 6.75, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-3-cyano-N-[2-(3,4-dichlorophenyl)-4-[4-[4-methoxy-2-[(S)-methylsulfinyl]phenyl]piperidin-1-yl]butyl]naphthalene-1-carboxamide is sourced from PubChem (CID 58649605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).