N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

C33H33Cl2F6N3O3S — CID 19367034

IUPACN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H33Cl2F6N3O3S/c1-42(30(45)23-15-24(32(36,37)38)18-25(16-23)33(39,40)41)19-22(21-7-8-27(34)28(35)17-21)9-12-43-13-10-31(11-14-43)20-44(48(2,46)47)29-6-4-3-5-26(29)31/h3-8,15-18,22H,9-14,19-20H2,1-2H3
InChIKeyFMGAXHLKVRMMOS-UHFFFAOYSA-N
MW736.61 g/mol
LogP8.09
Rot. Bonds8

About N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide

N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (PubChem CID 19367034) has the molecular formula C33H33Cl2F6N3O3S and a molecular weight of 736.61 g/mol. Its IUPAC name is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
PubChem CID19367034
Molecular FormulaC33H33Cl2F6N3O3S
Molecular Weight736.61 g/mol
Exact Mass735.15
IUPAC NameN-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
SMILESCN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C33H33Cl2F6N3O3S/c1-42(30(45)23-15-24(32(36,37)38)18-25(16-23)33(39,40)41)19-22(21-7-8-27(34)28(35)17-21)9-12-43-13-10-31(11-14-43)20-44(48(2,46)47)29-6-4-3-5-26(29)31/h3-8,15-18,22H,9-14,19-20H2,1-2H3
InChIKeyFMGAXHLKVRMMOS-UHFFFAOYSA-N
XLogP8.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.61
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-1-yl]-phenylmethanone
CID 10258592
1-benzyl-5-(3,4-dichlorophenyl)-5-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
CID 9852376
2-(benzylamino)-5-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)pentan-1-one
CID 44297434
2-(benzylamino)-4-(3,4-dichlorophenyl)-1-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butan-1-one
CID 44297724
(E)-N-[1-(3,4-dichlorophenyl)-3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]-3-phenylprop-2-enamide
CID 44536652
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3-(trifluoromethyl)benzamide
CID 19366956
N-[4-(1-acetylspiro[2H-indole-3,4'-piperidine]-1'-yl)-2-(3,4-dichlorophenyl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide
CID 44213446
1-benzyl-3-(3,4-dichlorophenyl)-3-[3-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)propyl]piperidin-2-one
CID 15838826
3-chloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
CID 19366952
3,5-dichloro-N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methylbenzamide
CID 19366985
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3-dimethylbenzamide
CID 19367003
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N,3,5-trimethylbenzamide
CID 19367029

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The IUPAC name of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide (CID 19367034) is N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide.
What is the SMILES notation for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The canonical SMILES for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is CN(CC(CCN1CCC2(CC1)CN(S(C)(=O)=O)c1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
The InChIKey is FMGAXHLKVRMMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2F6N3O3S/c1-42(30(45)23-15-24(32(36,37)38)18-25(16-23)33(39,40)41)19-22(21-7-8-27(34)28(35)17-21)9-12-43-13-10-31(11-14-43)20-44(48(2,46)47)29-6-4-3-5-26(29)31/h3-8,15-18,22H,9-14,19-20H2,1-2H3.
What are the key properties of N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide?
N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide has a molecular weight of 736.61 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dichlorophenyl)-4-(1-methylsulfonylspiro[2H-indole-3,4'-piperidine]-1'-yl)butyl]-N-methyl-3,5-bis(trifluoromethyl)benzamide is sourced from PubChem (CID 19367034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).