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

C26H27Cl2F3N2O — CID 22942344

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C26H27Cl2F3N2O/c1-32(24(34)26(29,30)31)17-20(19-6-7-22(27)23(28)16-19)9-13-33-14-11-25(12-15-33)10-8-18-4-2-3-5-21(18)25/h2-8,10,16,20H,9,11-15,17H2,1H3/t20-/m1/s1
InChIKeyZRTVCRWRXDHDBB-HXUWFJFHSA-N
MW511.42 g/mol
LogP6.55
Rot. Bonds6

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 22942344) has the molecular formula C26H27Cl2F3N2O and a molecular weight of 511.42 g/mol. Its IUPAC name is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID22942344
Molecular FormulaC26H27Cl2F3N2O
Molecular Weight511.42 g/mol
Exact Mass510.15
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C26H27Cl2F3N2O/c1-32(24(34)26(29,30)31)17-20(19-6-7-22(27)23(28)16-19)9-13-33-14-11-25(12-15-33)10-8-18-4-2-3-5-21(18)25/h2-8,10,16,20H,9,11-15,17H2,1H3/t20-/m1/s1
InChIKeyZRTVCRWRXDHDBB-HXUWFJFHSA-N
XLogP6.55
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.55
H-Bond Donors ≤ 50
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-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide (CID 22942344) is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide.
What is the SMILES notation for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide is CN(C[C@@H](CCN1CCC2(C=Cc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F.
What is the InChIKey of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is ZRTVCRWRXDHDBB-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O/c1-32(24(34)26(29,30)31)17-20(19-6-7-22(27)23(28)16-19)9-13-33-14-11-25(12-15-33)10-8-18-4-2-3-5-21(18)25/h2-8,10,16,20H,9,11-15,17H2,1H3/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 511.42 g/mol, XLogP of 6.55, 6 rotatable bonds, 0 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-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 22942344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).