N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

C28H34F3N3O3S — CID 11330286

IUPACN-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
SMILESO=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CC3)ccc21
InChIInChI=1S/C28H34F3N3O3S/c29-28(30,31)21-6-4-8-24(16-21)38(36,37)34-14-2-1-7-23(34)17-27(35)33-26-9-3-5-20-15-19(10-13-25(20)26)18-32-22-11-12-22/h4,6,8,10,13,15-16,22-23,26,32H,1-3,5,7,9,11-12,14,17-18H2,(H,33,35)/t23-,26+/m0/s1
InChIKeyFFKACDXBYOADOF-JYFHCDHNSA-N
MW549.66 g/mol
LogP5.08
Rot. Bonds8

About N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide

N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 11330286) has the molecular formula C28H34F3N3O3S and a molecular weight of 549.66 g/mol. Its IUPAC name is N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
PubChem CID11330286
Molecular FormulaC28H34F3N3O3S
Molecular Weight549.66 g/mol
Exact Mass549.23
IUPAC NameN-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
SMILESO=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CC3)ccc21
InChIInChI=1S/C28H34F3N3O3S/c29-28(30,31)21-6-4-8-24(16-21)38(36,37)34-14-2-1-7-23(34)17-27(35)33-26-9-3-5-20-15-19(10-13-25(20)26)18-32-22-11-12-22/h4,6,8,10,13,15-16,22-23,26,32H,1-3,5,7,9,11-12,14,17-18H2,(H,33,35)/t23-,26+/m0/s1
InChIKeyFFKACDXBYOADOF-JYFHCDHNSA-N
XLogP5.08
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.66
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The IUPAC name of N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 11330286) is N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.
What is the SMILES notation for N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The canonical SMILES for N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is O=C(C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1)N[C@@H]1CCCc2cc(CNC3CC3)ccc21.
What is the InChIKey of N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The InChIKey is FFKACDXBYOADOF-JYFHCDHNSA-N. The full InChI is InChI=1S/C28H34F3N3O3S/c29-28(30,31)21-6-4-8-24(16-21)38(36,37)34-14-2-1-7-23(34)17-27(35)33-26-9-3-5-20-15-19(10-13-25(20)26)18-32-22-11-12-22/h4,6,8,10,13,15-16,22-23,26,32H,1-3,5,7,9,11-12,14,17-18H2,(H,33,35)/t23-,26+/m0/s1.
What are the key properties of N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 549.66 g/mol, XLogP of 5.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(cyclopropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11330286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).