N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide

C33H36Cl2N2O — CID 67597887

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2=CC3(CCNCC3)c3ccccc32)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H36Cl2N2O/c1-22-16-23(2)18-27(17-22)32(38)37(3)21-26(24-10-11-30(34)31(35)19-24)9-8-25-20-33(12-14-36-15-13-33)29-7-5-4-6-28(25)29/h4-7,10-11,16-20,26,36H,8-9,12-15,21H2,1-3H3/t26-/m1/s1
InChIKeyLXCFUWJSPOPCFW-AREMUKBSSA-N
MW547.57 g/mol
LogP7.96
Rot. Bonds7

About N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide (PubChem CID 67597887) has the molecular formula C33H36Cl2N2O and a molecular weight of 547.57 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
PubChem CID67597887
Molecular FormulaC33H36Cl2N2O
Molecular Weight547.57 g/mol
Exact Mass546.22
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide
SMILESCc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2=CC3(CCNCC3)c3ccccc32)c2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C33H36Cl2N2O/c1-22-16-23(2)18-27(17-22)32(38)37(3)21-26(24-10-11-30(34)31(35)19-24)9-8-25-20-33(12-14-36-15-13-33)29-7-5-4-6-28(25)29/h4-7,10-11,16-20,26,36H,8-9,12-15,21H2,1-3H3/t26-/m1/s1
InChIKeyLXCFUWJSPOPCFW-AREMUKBSSA-N
XLogP7.96
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.57
LogP ≤ 57.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide (CID 67597887) is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide is Cc1cc(C)cc(C(=O)N(C)C[C@@H](CCC2=CC3(CCNCC3)c3ccccc32)c2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide?
The InChIKey is LXCFUWJSPOPCFW-AREMUKBSSA-N. The full InChI is InChI=1S/C33H36Cl2N2O/c1-22-16-23(2)18-27(17-22)32(38)37(3)21-26(24-10-11-30(34)31(35)19-24)9-8-25-20-33(12-14-36-15-13-33)29-7-5-4-6-28(25)29/h4-7,10-11,16-20,26,36H,8-9,12-15,21H2,1-3H3/t26-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide has a molecular weight of 547.57 g/mol, XLogP of 7.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-3,4'-piperidine]-1-ylbutyl]-N,3,5-trimethylbenzamide is sourced from PubChem (CID 67597887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).