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

C34H39Cl2N5O2 — CID 58649613

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

N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide (PubChem CID 58649613) has the molecular formula C34H39Cl2N5O2 and a molecular weight of 620.63 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide
• PubChem CID: 58649613
• Molecular Formula: C34H39Cl2N5O2
• Molecular Weight: 620.63 g/mol
• Exact Mass: 619.25
• IUPAC Name: N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide
• SMILES: N#Cc1cc(C(=O)N(CC(N)=O)C[C@@H](CCN2CCC(N3CCCCC3)CC2)c2ccc(Cl)c(Cl)c2)c2ccccc2c1
• InChI: InChI=1S/C34H39Cl2N5O2/c35-31-9-8-25(20-32(31)36)27(10-15-39-16-11-28(12-17-39)40-13-4-1-5-14-40)22-41(23-33(38)42)34(43)30-19-24(21-37)18-26-6-2-3-7-29(26)30/h2-3,6-9,18-20,27-28H,1,4-5,10-17,22-23H2,(H2,38,42)/t27-/m1/s1
• InChIKey: RZANVWDNUYKXET-HHHXNRCGSA-N
• XLogP: 6.07
• TPSA: 93.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.63
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide (CID 58649613) is N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide.

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

The canonical SMILES for N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide is N#Cc1cc(C(=O)N(CC(N)=O)C[C@@H](CCN2CCC(N3CCCCC3)CC2)c2ccc(Cl)c(Cl)c2)c2ccccc2c1.

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

The InChIKey is RZANVWDNUYKXET-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H39Cl2N5O2/c35-31-9-8-25(20-32(31)36)27(10-15-39-16-11-28(12-17-39)40-13-4-1-5-14-40)22-41(23-33(38)42)34(43)30-19-24(21-37)18-26-6-2-3-7-29(26)30/h2-3,6-9,18-20,27-28H,1,4-5,10-17,22-23H2,(H2,38,42)/t27-/m1/s1.

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

N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide has a molecular weight of 620.63 g/mol, XLogP of 6.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-3-cyano-N-[(2S)-2-(3,4-dichlorophenyl)-4-(4-piperidin-1-ylpiperidin-1-yl)butyl]naphthalene-1-carboxamide is sourced from PubChem (CID 58649613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).