(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine

C35H37Cl2F2N3O2S — CID 18392684

IUPAC(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine
SMILESCN(Cc1ccc(F)c2ccccc12)C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H37Cl2F2N3O2S/c1-40(22-26-8-11-33(39)29-6-4-3-5-28(26)29)21-25(24-7-10-31(36)32(37)19-24)13-16-41-17-14-35(15-18-41)23-42(45(2,43)44)34-12-9-27(38)20-30(34)35/h3-12,19-20,25H,13-18,21-23H2,1-2H3/t25-/m1/s1
InChIKeyBGBHVBYMENWCEG-RUZDIDTESA-N
MW672.67 g/mol
LogP7.84
Rot. Bonds9

About (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine

(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine (PubChem CID 18392684) has the molecular formula C35H37Cl2F2N3O2S and a molecular weight of 672.67 g/mol. Its IUPAC name is (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound Name(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine
PubChem CID18392684
Molecular FormulaC35H37Cl2F2N3O2S
Molecular Weight672.67 g/mol
Exact Mass671.20
IUPAC Name(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine
SMILESCN(Cc1ccc(F)c2ccccc12)C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C35H37Cl2F2N3O2S/c1-40(22-26-8-11-33(39)29-6-4-3-5-28(26)29)21-25(24-7-10-31(36)32(37)19-24)13-16-41-17-14-35(15-18-41)23-42(45(2,43)44)34-12-9-27(38)20-30(34)35/h3-12,19-20,25H,13-18,21-23H2,1-2H3/t25-/m1/s1
InChIKeyBGBHVBYMENWCEG-RUZDIDTESA-N
XLogP7.84
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.67
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine?
The IUPAC name of (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine (CID 18392684) is (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine.
What is the SMILES notation for (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine?
The canonical SMILES for (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine is CN(Cc1ccc(F)c2ccccc12)C[C@@H](CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccc(F)cc12)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine?
The InChIKey is BGBHVBYMENWCEG-RUZDIDTESA-N. The full InChI is InChI=1S/C35H37Cl2F2N3O2S/c1-40(22-26-8-11-33(39)29-6-4-3-5-28(26)29)21-25(24-7-10-31(36)32(37)19-24)13-16-41-17-14-35(15-18-41)23-42(45(2,43)44)34-12-9-27(38)20-30(34)35/h3-12,19-20,25H,13-18,21-23H2,1-2H3/t25-/m1/s1.
What are the key properties of (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine?
(2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine has a molecular weight of 672.67 g/mol, XLogP of 7.84, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-dichlorophenyl)-4-(5-fluoro-1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)-N-[(4-fluoronaphthalen-1-yl)methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 18392684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).