1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one

C25H31F3N2OS — CID 143553556

IUPAC1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one
SMILESC=S(=C)(CCC(=O)N1CCC(C(N)Cc2cc(F)c(F)cc2F)CC1)Cc1ccccc1
InChIInChI=1S/C25H31F3N2OS/c1-32(2,17-18-6-4-3-5-7-18)13-10-25(31)30-11-8-19(9-12-30)24(29)15-20-14-22(27)23(28)16-21(20)26/h3-7,14,16,19,24H,1-2,8-13,15,17,29H2
InChIKeyYSMFZQCAZUSSNL-UHFFFAOYSA-N
MW464.60 g/mol
LogP4.47
Rot. Bonds8

About 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one

1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one (PubChem CID 143553556) has the molecular formula C25H31F3N2OS and a molecular weight of 464.60 g/mol. Its IUPAC name is 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one
PubChem CID143553556
Molecular FormulaC25H31F3N2OS
Molecular Weight464.60 g/mol
Exact Mass464.21
IUPAC Name1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one
SMILESC=S(=C)(CCC(=O)N1CCC(C(N)Cc2cc(F)c(F)cc2F)CC1)Cc1ccccc1
InChIInChI=1S/C25H31F3N2OS/c1-32(2,17-18-6-4-3-5-7-18)13-10-25(31)30-11-8-19(9-12-30)24(29)15-20-14-22(27)23(28)16-21(20)26/h3-7,14,16,19,24H,1-2,8-13,15,17,29H2
InChIKeyYSMFZQCAZUSSNL-UHFFFAOYSA-N
XLogP4.47
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-phenylbutan-1-one
CID 70311550
4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 77201729
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
CID 70312100
3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-N-ethyl-3-oxopropanamide
CID 70311276
tert-butyl 4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 44592508
4-amino-3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carbonyl]-4-oxobutane-2-sulfonic acid
CID 87211670
N-[2-[3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-2-phenylacetamide
CID 140542826
N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]cyclopropanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]ethanesulfonamide;N-[3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropyl]methanesulfonamide
CID 159378359
1-[(1S,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 58137532
N-[2-[(1R,5R)-3-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]-3-phenylpropanamide
CID 24799360
1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)-2-oxoethyl]sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(2-morpholin-4-yl-2-oxoethyl)sulfonylpropan-1-one;1-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-(oxan-2-ylmethylsulfonyl)propan-1-one
CID 157492624
benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
CID 66940158

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one?
The IUPAC name of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one (CID 143553556) is 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one?
The canonical SMILES for 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one is C=S(=C)(CCC(=O)N1CCC(C(N)Cc2cc(F)c(F)cc2F)CC1)Cc1ccccc1.
What is the InChIKey of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one?
The InChIKey is YSMFZQCAZUSSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31F3N2OS/c1-32(2,17-18-6-4-3-5-7-18)13-10-25(31)30-11-8-19(9-12-30)24(29)15-20-14-22(27)23(28)16-21(20)26/h3-7,14,16,19,24H,1-2,8-13,15,17,29H2.
What are the key properties of 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one?
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one has a molecular weight of 464.60 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-[benzyl(dimethylidene)-λ6-sulfanyl]propan-1-one is sourced from PubChem (CID 143553556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).