3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide

C30H30Cl4N2O2 — CID 18392640

IUPAC3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)COc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H30Cl4N2O2/c1-35(29(37)22-14-23(31)17-24(32)15-22)18-21(20-6-7-26(33)27(34)16-20)8-11-36-12-9-30(10-13-36)19-38-28-5-3-2-4-25(28)30/h2-7,14-17,21H,8-13,18-19H2,1H3/t21-/m1/s1
InChIKeyPRVCTFMSXJSTFU-OAQYLSRUSA-N
MW592.39 g/mol
LogP7.97
Rot. Bonds7

About 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide

3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide (PubChem CID 18392640) has the molecular formula C30H30Cl4N2O2 and a molecular weight of 592.39 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
PubChem CID18392640
Molecular FormulaC30H30Cl4N2O2
Molecular Weight592.39 g/mol
Exact Mass590.11
IUPAC Name3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide
SMILESCN(C[C@@H](CCN1CCC2(CC1)COc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C30H30Cl4N2O2/c1-35(29(37)22-14-23(31)17-24(32)15-22)18-21(20-6-7-26(33)27(34)16-20)8-11-36-12-9-30(10-13-36)19-38-28-5-3-2-4-25(28)30/h2-7,14-17,21H,8-13,18-19H2,1H3/t21-/m1/s1
InChIKeyPRVCTFMSXJSTFU-OAQYLSRUSA-N
XLogP7.97
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.39
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
The IUPAC name of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide (CID 18392640) is 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide.
What is the SMILES notation for 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
The canonical SMILES for 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide is CN(C[C@@H](CCN1CCC2(CC1)COc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
The InChIKey is PRVCTFMSXJSTFU-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H30Cl4N2O2/c1-35(29(37)22-14-23(31)17-24(32)15-22)18-21(20-6-7-26(33)27(34)16-20)8-11-36-12-9-30(10-13-36)19-38-28-5-3-2-4-25(28)30/h2-7,14-17,21H,8-13,18-19H2,1H3/t21-/m1/s1.
What are the key properties of 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide?
3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide has a molecular weight of 592.39 g/mol, XLogP of 7.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[2H-1-benzofuran-3,4'-piperidine]-1'-ylbutyl]-N-methylbenzamide is sourced from PubChem (CID 18392640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).