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

C26H27Cl2F3N2O — CID 22942337

IUPACN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C[C@@H](CCC1=Cc2ccccc2C12CCNCC2)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C26H27Cl2F3N2O/c1-33(24(34)26(29,30)31)16-19(17-7-9-22(27)23(28)15-17)6-8-20-14-18-4-2-3-5-21(18)25(20)10-12-32-13-11-25/h2-5,7,9,14-15,19,32H,6,8,10-13,16H2,1H3/t19-/m1/s1
InChIKeyNHKGDDOYOZPKSQ-LJQANCHMSA-N
MW511.42 g/mol
LogP6.60
Rot. Bonds6

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

N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide (PubChem CID 22942337) 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]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide.

Molecular Properties

Compound NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
PubChem CID22942337
Molecular FormulaC26H27Cl2F3N2O
Molecular Weight511.42 g/mol
Exact Mass510.15
IUPAC NameN-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
SMILESCN(C[C@@H](CCC1=Cc2ccccc2C12CCNCC2)c1ccc(Cl)c(Cl)c1)C(=O)C(F)(F)F
InChIInChI=1S/C26H27Cl2F3N2O/c1-33(24(34)26(29,30)31)16-19(17-7-9-22(27)23(28)15-17)6-8-20-14-18-4-2-3-5-21(18)25(20)10-12-32-13-11-25/h2-5,7,9,14-15,19,32H,6,8,10-13,16H2,1H3/t19-/m1/s1
InChIKeyNHKGDDOYOZPKSQ-LJQANCHMSA-N
XLogP6.60
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.42
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3,4-Dichloro-phenyl)-8-[2-(4-fluoro-phenyl)-cyclohexyl]-2,8-diaza-spiro[4.5]decan-1-one
CID 21082574
(E)-N-(4-(4-(4-chlorophenyl)piperidin-1-yl)butyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44443996
(E)-N-(5-(4-(4-chlorophenyl)piperidin-1-yl)pentyl)-3-(3,4-dichlorophenyl)acrylamide
CID 44444008
N-[1-[3-(3,4-dichlorophenyl)butyl]piperidin-4-yl]-N-ethyl-2,2,2-trifluoroacetamide
CID 17777043
tert-butyl N-[(2S)-2-(3,4-dichlorophenyl)-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butyl]-N-methylcarbamate
CID 18715652
2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine
CID 18715655
2-(3,4-dichlorophenyl)-N-methyl-4-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]butan-1-amine;hydrochloride
CID 22622311
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-1'-ylbutyl]-2,2,2-trifluoro-N-methylacetamide
CID 22942344
2-(3,4-dichlorophenyl)-4-(3-methylpiperidin-1-yl)-N-[[3-methyl-5-(trifluoromethyl)phenyl]methyl]butanamide
CID 23567366
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(3,4-dichlorophenyl)-4-(4-methylpiperidin-1-yl)butanamide
CID 23567644
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-(1,1,1-trifluoro-2-methylpropan-2-yl)acetamide
CID 46243972
2-[(3S)-3-(3,4-dichlorophenyl)piperidin-3-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 46243973

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
The IUPAC name of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide (CID 22942337) is N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-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]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
The canonical SMILES for N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide is CN(C[C@@H](CCC1=Cc2ccccc2C12CCNCC2)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]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
The InChIKey is NHKGDDOYOZPKSQ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H27Cl2F3N2O/c1-33(24(34)26(29,30)31)16-19(17-7-9-22(27)23(28)15-17)6-8-20-14-18-4-2-3-5-21(18)25(20)10-12-32-13-11-25/h2-5,7,9,14-15,19,32H,6,8,10-13,16H2,1H3/t19-/m1/s1.
What are the key properties of N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide?
N-[(2S)-2-(3,4-dichlorophenyl)-4-spiro[indene-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide has a molecular weight of 511.42 g/mol, XLogP of 6.60, 6 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-1,4'-piperidine]-2-ylbutyl]-2,2,2-trifluoro-N-methylacetamide is sourced from PubChem (CID 22942337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).