N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide

C22H22F3N3O3S — CID 70018590

IUPACN-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=C(c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)32(30,31)27-18-6-7-19-17(13-18)14-20(26-19)21(29)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16,26-27H,8-12H2
InChIKeyVCMWBLSWURXJEE-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.52
Rot. Bonds5

About N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide

N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 70018590) has the molecular formula C22H22F3N3O3S and a molecular weight of 465.50 g/mol. Its IUPAC name is N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide
PubChem CID70018590
Molecular FormulaC22H22F3N3O3S
Molecular Weight465.50 g/mol
Exact Mass465.13
IUPAC NameN-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide
SMILESO=C(c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2[nH]1)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C22H22F3N3O3S/c23-22(24,25)32(30,31)27-18-6-7-19-17(13-18)14-20(26-19)21(29)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16,26-27H,8-12H2
InChIKeyVCMWBLSWURXJEE-UHFFFAOYSA-N
XLogP4.52
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxamide
CID 162364764
2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]-N-(3-phenylpropyl)acetamide
CID 50816947
N-[2-[4-[[3-(methoxymethyl)-2-pyridinyl]methylamino]piperidine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
CID 21147801
N-[4-(4-benzylpiperidine-1-carbonyl)-3-chlorophenyl]benzenesulfonamide
CID 28632123
N-benzyl-2-[1-(5-chloro-1H-indole-2-carbonyl)piperidin-4-yl]propanamide
CID 46376376
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydrobenzimidazol-2-one
CID 110692348
1H-indol-2-yl-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250609
(5-fluoro-1H-indol-2-yl)-(4-phenylpiperidin-1-yl)methanone
CID 39581642
5-(4-benzylpiperidine-1-carbonyl)-1,3-dihydroimidazo[4,5-b]pyridin-2-one
CID 136541158
1H-indol-2-yl-[4-(2-phenoxyethyl)piperidin-1-yl]methanone
CID 53037973
N-[3-[2-(4-benzylpiperidin-1-yl)-2-oxoacetyl]-1H-indol-5-yl]methanesulfonamide
CID 71457414
6-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1,5-dihydropyrrolo[3,2-f][1,3]benzoxazol-2-one
CID 22350190

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The IUPAC name of N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide (CID 70018590) is N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide.
What is the SMILES notation for N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The canonical SMILES for N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide is O=C(c1cc2cc(NS(=O)(=O)C(F)(F)F)ccc2[nH]1)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide?
The InChIKey is VCMWBLSWURXJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O3S/c23-22(24,25)32(30,31)27-18-6-7-19-17(13-18)14-20(26-19)21(29)28-10-8-16(9-11-28)12-15-4-2-1-3-5-15/h1-7,13-14,16,26-27H,8-12H2.
What are the key properties of N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide?
N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 465.50 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperidine-1-carbonyl)-1H-indol-5-yl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 70018590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).