N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

C20H30F3N3O2S — CID 66940219

IUPACN-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCN)CC1
InChIInChI=1S/C20H30F3N3O2S/c1-20(2,3)29(28)25-18(11-14-10-16(22)17(23)12-15(14)21)13-5-8-26(9-6-13)19(27)4-7-24/h10,12-13,18,25H,4-9,11,24H2,1-3H3/t18-,29?/m1/s1
InChIKeyQZGXYSFYXFNOAA-QHSQBYJISA-N
MW433.54 g/mol
LogP2.65
Rot. Bonds7

About N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide

N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (PubChem CID 66940219) has the molecular formula C20H30F3N3O2S and a molecular weight of 433.54 g/mol. Its IUPAC name is N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
PubChem CID66940219
Molecular FormulaC20H30F3N3O2S
Molecular Weight433.54 g/mol
Exact Mass433.20
IUPAC NameN-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)S(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCN)CC1
InChIInChI=1S/C20H30F3N3O2S/c1-20(2,3)29(28)25-18(11-14-10-16(22)17(23)12-15(14)21)13-5-8-26(9-6-13)19(27)4-7-24/h10,12-13,18,25H,4-9,11,24H2,1-3H3/t18-,29?/m1/s1
InChIKeyQZGXYSFYXFNOAA-QHSQBYJISA-N
XLogP2.65
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-[4-[(1R)-1-(tert-butylsulfinylamino)-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-oxopropanoate
CID 66940158
(S)-N-[(1R)-1-[1-(2-cyclohexylsulfanylacetyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 66940107
N-[2-[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethyl]acetamide
CID 66939626
benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 25140694
benzyl (1S,5R)-3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate;benzyl (1S,5R)-3-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 159581380
(S)-2-methyl-N-[(1R)-1-[(1R,5S)-8-[2-(propan-2-ylamino)acetyl]-3-bicyclo[3.2.1]octanyl]-2-(2,4,5-trifluorophenyl)ethyl]propane-2-sulfinamide
CID 66940004
4-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-4-oxobutanoic acid
CID 77201729
2-amino-N-[2-[[3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]-2-(2,4,5-trifluorophenyl)ethyl]-8-azabicyclo[3.2.1]octan-8-yl]sulfonyl]ethyl]ethanesulfonamide
CID 66939846
1-[4-[1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-3-propan-2-ylsulfonylpropan-1-one
CID 70312100
(S)-N-[(1R)-1-[(1R,5S)-8-(4,6-dimethoxy-1,3,5-triazin-2-yl)-8-azabicyclo[3.2.1]octan-3-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide
CID 25140849
3-[4-[(1R)-1-amino-2-(2,4,5-trifluorophenyl)ethyl]piperidin-1-yl]-N-ethyl-3-oxopropanamide
CID 70311276
benzyl 4-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(2,4,5-trifluorophenyl)ethyl]piperidine-1-carboxylate
CID 59009390

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide (CID 66940219) is N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)S(=O)N[C@H](Cc1cc(F)c(F)cc1F)C1CCN(C(=O)CCN)CC1.
What is the InChIKey of N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is QZGXYSFYXFNOAA-QHSQBYJISA-N. The full InChI is InChI=1S/C20H30F3N3O2S/c1-20(2,3)29(28)25-18(11-14-10-16(22)17(23)12-15(14)21)13-5-8-26(9-6-13)19(27)4-7-24/h10,12-13,18,25H,4-9,11,24H2,1-3H3/t18-,29?/m1/s1.
What are the key properties of N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide?
N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 433.54 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[1-(3-aminopropanoyl)piperidin-4-yl]-2-(2,4,5-trifluorophenyl)ethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 66940219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).