N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide

C34H33Cl2F2N3O — CID 57135252

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide (PubChem CID 57135252) has the molecular formula C34H33Cl2F2N3O and a molecular weight of 608.56 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide
• PubChem CID: 57135252
• Molecular Formula: C34H33Cl2F2N3O
• Molecular Weight: 608.56 g/mol
• Exact Mass: 607.20
• IUPAC Name: N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide
• SMILES: CN(C[C@@H](CCN1CC2(CCNCC2)c2cc(F)ccc21)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)c2ccccc12
• InChI: InChI=1S/C34H33Cl2F2N3O/c1-40(33(42)27-8-10-31(38)26-5-3-2-4-25(26)27)20-23(22-6-9-29(35)30(36)18-22)12-17-41-21-34(13-15-39-16-14-34)28-19-24(37)7-11-32(28)41/h2-11,18-19,23,39H,12-17,20-21H2,1H3/t23-/m1/s1
• InChIKey: BIOFABRDUUCRTK-HSZRJFAPSA-N
• XLogP: 7.81
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.56
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide?

The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide (CID 57135252) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide.

What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide?

The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide is CN(C[C@@H](CCN1CC2(CCNCC2)c2cc(F)ccc21)c1ccc(Cl)c(Cl)c1)C(=O)c1ccc(F)c2ccccc12.

What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide?

The InChIKey is BIOFABRDUUCRTK-HSZRJFAPSA-N. The full InChI is InChI=1S/C34H33Cl2F2N3O/c1-40(33(42)27-8-10-31(38)26-5-3-2-4-25(26)27)20-23(22-6-9-29(35)30(36)18-22)12-17-41-21-34(13-15-39-16-14-34)28-19-24(37)7-11-32(28)41/h2-11,18-19,23,39H,12-17,20-21H2,1H3/t23-/m1/s1.

What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide?

N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide has a molecular weight of 608.56 g/mol, XLogP of 7.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-(5-fluorospiro[2H-indole-3,4'-piperidine]-1-yl)butyl]-4-fluoro-N-methylnaphthalene-1-carboxamide is sourced from PubChem (CID 57135252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).