N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide

C33H36Cl2N2O2 — CID 18396829

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2C(=O)c3ccccc3C23CCNCC3)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H36Cl2N2O2/c1-21-16-22(2)18-25(17-21)32(39)37(3)20-24(23-9-11-29(34)30(35)19-23)8-10-28-31(38)26-6-4-5-7-27(26)33(28)12-14-36-15-13-33/h4-7,9,11,16-19,24,28,36H,8,10,12-15,20H2,1-3H3/t24-,28?/m1/s1
InChIKeyVTWDAMDQHLTGHB-RIBGEGAISA-N
MW563.57 g/mol
LogP7.38
Rot. Bonds7

About N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide (PubChem CID 18396829) has the molecular formula C33H36Cl2N2O2 and a molecular weight of 563.57 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
PubChem CID18396829
Molecular FormulaC33H36Cl2N2O2
Molecular Weight563.57 g/mol
Exact Mass562.22
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2C(=O)c3ccccc3C23CCNCC3)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H36Cl2N2O2/c1-21-16-22(2)18-25(17-21)32(39)37(3)20-24(23-9-11-29(34)30(35)19-23)8-10-28-31(38)26-6-4-5-7-27(26)33(28)12-14-36-15-13-33/h4-7,9,11,16-19,24,28,36H,8,10,12-15,20H2,1-3H3/t24-,28?/m1/s1
InChIKeyVTWDAMDQHLTGHB-RIBGEGAISA-N
XLogP7.38
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.57
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
CID 67597887
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3-dimethylbenzamide
CID 67598219
N-[(2S)-2-(4-chlorophenyl)-4-(1-oxospiro[2H-1-benzothiophene-3,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide
CID 57109050
N-[(2S)-4-[(2S)-1-acetyl-2-methylspiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 54074425
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N,3-dimethylbenzamide
CID 57051966
N-[2-(3,4-dichlorophenyl)pentyl]-N-methylbenzamide;6-methylspiro[3H-chromene-2,4'-piperidine]-4-one
CID 54128577
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfinylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 67760504
N-[2-(3,4-dichlorophenyl)-4-[1-(2,2-dimethylpropanoyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]butyl]-N,3,5-trimethylbenzamide
CID 19366958
N-[4-[1-(2-aminoacetyl)spiro[2H-indole-3,4'-piperidine]-1'-yl]-2-(3,4-dichlorophenyl)butyl]-N,3,5-trimethylbenzamide
CID 19366917
N-[(2S)-2-(3,4-dichlorophenyl)-4-oxo-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-N-methylbenzamide
CID 57167113
4-[2-[3-(3,4-dichlorophenyl)-4-[methyl-(4-phenylbenzoyl)amino]butyl]piperidin-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 91110582
4-[1-[4-[(2-bromobenzoyl)-methylamino]-3-(3,4-dichlorophenyl)butyl]piperidin-1-ium-1-yl]-N,N-dimethylpiperidine-4-carboxamide
CID 87699560

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide (CID 18396829) is N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2C(=O)c3ccccc3C23CCNCC3)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
The InChIKey is VTWDAMDQHLTGHB-RIBGEGAISA-N. The full InChI is InChI=1S/C33H36Cl2N2O2/c1-21-16-22(2)18-25(17-21)32(39)37(3)20-24(23-9-11-29(34)30(35)19-23)8-10-28-31(38)26-6-4-5-7-27(26)33(28)12-14-36-15-13-33/h4-7,9,11,16-19,24,28,36H,8,10,12-15,20H2,1-3H3/t24-,28?/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide has a molecular weight of 563.57 g/mol, XLogP of 7.38, 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-(3-oxospiro[2H-indene-1,4'-piperidine]-2-yl)butyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 18396829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).