(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid

C25H33F6N3O7S2 — CID 173123482

IUPAC(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N(C1CCN(Cc2ccccc2)CC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32F3N3O5S2.C2HF3O2/c1-36(33,34)16-21(31)29(18-9-11-28(12-10-18)14-17-6-3-2-4-7-17)19(22(27)32)8-5-13-35-15-20(30)23(24,25)26;3-2(4,5)1(6)7/h2-4,6-7,18-19H,5,8-16H2,1H3,(H2,27,32);(H,6,7)/t19-;/m0./s1
InChIKeyLHRAMEIWVCDAON-FYZYNONXSA-N
MW665.68 g/mol
LogP2.66
Rot. Bonds13

About (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 173123482) has the molecular formula C25H33F6N3O7S2 and a molecular weight of 665.68 g/mol. Its IUPAC name is (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID173123482
Molecular FormulaC25H33F6N3O7S2
Molecular Weight665.68 g/mol
Exact Mass665.17
IUPAC Name(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid
SMILESCS(=O)(=O)CC(=O)N(C1CCN(Cc2ccccc2)CC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C23H32F3N3O5S2.C2HF3O2/c1-36(33,34)16-21(31)29(18-9-11-28(12-10-18)14-17-6-3-2-4-7-17)19(22(27)32)8-5-13-35-15-20(30)23(24,25)26;3-2(4,5)1(6)7/h2-4,6-7,18-19H,5,8-16H2,1H3,(H2,27,32);(H,6,7)/t19-;/m0./s1
InChIKeyLHRAMEIWVCDAON-FYZYNONXSA-N
XLogP2.66
TPSA155.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.68
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(1-benzylpiperidin-4-yl)-(2-thiophen-3-ylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87629050
N-[(2S)-1-amino-1-oxo-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentan-2-yl]-4-methyl-N-[2-(3-phenylpyrrolidin-1-yl)ethyl]pentanamide
CID 91324993
(2S)-N-(1-benzylpiperidin-4-yl)-2-[(2-phenylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide
CID 87698826
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)-N-(1-benzylpiperidin-4-yl)carbamate
CID 54190281
4-amino-N-(1-benzylpiperidin-4-yl)-N-methylpentanamide
CID 120565396
2-amino-N-[(3S)-1-benzylpyrrolidin-3-yl]-3-methyl-N-propan-2-ylbutanamide
CID 121226093
N-(1-benzylpiperidin-4-yl)-N-[[3-[3-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]acetamide;2,2,2-trifluoroacetic acid
CID 44534796
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878304
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196
3-amino-N-(1-benzylpiperidin-4-yl)-N-methylpropanamide;dihydrochloride
CID 119878325
(2S)-2-amino-N-(1-benzylpiperidin-4-yl)-N-methyl-3-phenylpropanamide;dihydrochloride
CID 119878253
N-(1-benzylpiperidin-4-yl)-N-methylcarbamoyl chloride
CID 82379735

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid (CID 173123482) is (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid is CS(=O)(=O)CC(=O)N(C1CCN(Cc2ccccc2)CC1)[C@@H](CCCSCC(=O)C(F)(F)F)C(N)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LHRAMEIWVCDAON-FYZYNONXSA-N. The full InChI is InChI=1S/C23H32F3N3O5S2.C2HF3O2/c1-36(33,34)16-21(31)29(18-9-11-28(12-10-18)14-17-6-3-2-4-7-17)19(22(27)32)8-5-13-35-15-20(30)23(24,25)26;3-2(4,5)1(6)7/h2-4,6-7,18-19H,5,8-16H2,1H3,(H2,27,32);(H,6,7)/t19-;/m0./s1.
What are the key properties of (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 665.68 g/mol, XLogP of 2.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1-benzylpiperidin-4-yl)-(2-methylsulfonylacetyl)amino]-5-(3,3,3-trifluoro-2-oxopropyl)sulfanylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 173123482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).