N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide

C24H30F3N3O2S — CID 143560383

IUPACN-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)N(C1CCN(C(=O)CNCc2ccccc2)CC1)S(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H30F3N3O2S/c1-18(2)30(33(32)22-10-6-9-20(15-22)24(25,26)27)21-11-13-29(14-12-21)23(31)17-28-16-19-7-4-3-5-8-19/h3-10,15,18,21,28H,11-14,16-17H2,1-2H3
InChIKeyJSPJSZGJASEXIV-UHFFFAOYSA-N
MW481.58 g/mol
LogP4.22
Rot. Bonds8

About N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide

N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide (PubChem CID 143560383) has the molecular formula C24H30F3N3O2S and a molecular weight of 481.58 g/mol. Its IUPAC name is N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide.

Molecular Properties

Compound NameN-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide
PubChem CID143560383
Molecular FormulaC24H30F3N3O2S
Molecular Weight481.58 g/mol
Exact Mass481.20
IUPAC NameN-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide
SMILESCC(C)N(C1CCN(C(=O)CNCc2ccccc2)CC1)S(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C24H30F3N3O2S/c1-18(2)30(33(32)22-10-6-9-20(15-22)24(25,26)27)21-11-13-29(14-12-21)23(31)17-28-16-19-7-4-3-5-8-19/h3-10,15,18,21,28H,11-14,16-17H2,1-2H3
InChIKeyJSPJSZGJASEXIV-UHFFFAOYSA-N
XLogP4.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethane;ethyl 2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetate
CID 143560357
N-(4-fluorophenyl)-N-methyl-2-[4-[propan-2-yl-[3-(trifluoromethyl)phenyl]sulfinylamino]piperidin-1-yl]acetamide
CID 143560356
N-cyclopropyl-N-[1-[3-(propan-2-ylamino)propanoyl]piperidin-3-yl]-3-(trifluoromethyl)benzenesulfinamide
CID 143546288
1-(4-benzylpiperidin-1-yl)-2-[(3-methylphenyl)methylamino]ethanone
CID 108996770
3-amino-1-[4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]piperidin-1-yl]butan-1-one
CID 120872790
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
1-(4-benzylpiperidin-1-yl)-2-[(4-fluorophenyl)methylamino]ethanone
CID 108997744
1-[4-(methylamino)piperidin-1-yl]-3-[3-(trifluoromethyl)phenyl]butan-1-one
CID 119560149
4-phenyl-1-[4-[2-[3-(trifluoromethyl)anilino]acetyl]piperazin-1-yl]butan-1-one
CID 56551539
1-(2-oxo-2-pyrrolidin-1-ylethyl)-3-[[3-(trifluoromethyl)phenyl]methyl]urea
CID 86993073
(3S,4S)-N-benzyl-1-(3-methylbutanoyl)-4-[3-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 97478935
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide?
The IUPAC name of N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide (CID 143560383) is N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide.
What is the SMILES notation for N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide?
The canonical SMILES for N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide is CC(C)N(C1CCN(C(=O)CNCc2ccccc2)CC1)S(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide?
The InChIKey is JSPJSZGJASEXIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N3O2S/c1-18(2)30(33(32)22-10-6-9-20(15-22)24(25,26)27)21-11-13-29(14-12-21)23(31)17-28-16-19-7-4-3-5-8-19/h3-10,15,18,21,28H,11-14,16-17H2,1-2H3.
What are the key properties of N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide?
N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide has a molecular weight of 481.58 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(benzylamino)acetyl]piperidin-4-yl]-N-propan-2-yl-3-(trifluoromethyl)benzenesulfinamide is sourced from PubChem (CID 143560383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).