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

C30H40F3N3O3S — CID 11307733

IUPACN-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
SMILESCC(C)(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H40F3N3O3S/c1-29(2,3)20-34-19-21-13-14-26-22(16-21)8-6-12-27(26)35-28(37)18-24-10-4-5-15-36(24)40(38,39)25-11-7-9-23(17-25)30(31,32)33/h7,9,11,13-14,16-17,24,27,34H,4-6,8,10,12,15,18-20H2,1-3H3,(H,35,37)/t24-,27+/m0/s1
InChIKeyOMUFSZWZFHZFQQ-RPLLCQBOSA-N
MW579.73 g/mol
LogP5.97
Rot. Bonds8

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

N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 11307733) has the molecular formula C30H40F3N3O3S and a molecular weight of 579.73 g/mol. Its IUPAC name is N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
PubChem CID11307733
Molecular FormulaC30H40F3N3O3S
Molecular Weight579.73 g/mol
Exact Mass579.27
IUPAC NameN-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
SMILESCC(C)(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C30H40F3N3O3S/c1-29(2,3)20-34-19-21-13-14-26-22(16-21)8-6-12-27(26)35-28(37)18-24-10-4-5-15-36(24)40(38,39)25-11-7-9-23(17-25)30(31,32)33/h7,9,11,13-14,16-17,24,27,34H,4-6,8,10,12,15,18-20H2,1-3H3,(H,35,37)/t24-,27+/m0/s1
InChIKeyOMUFSZWZFHZFQQ-RPLLCQBOSA-N
XLogP5.97
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-6-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 11307733) is N-[(1R)-6-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)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-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is CC(C)(C)CNCc1ccc2c(c1)CCC[C@H]2NC(=O)C[C@@H]1CCCCN1S(=O)(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The InChIKey is OMUFSZWZFHZFQQ-RPLLCQBOSA-N. The full InChI is InChI=1S/C30H40F3N3O3S/c1-29(2,3)20-34-19-21-13-14-26-22(16-21)8-6-12-27(26)35-28(37)18-24-10-4-5-15-36(24)40(38,39)25-11-7-9-23(17-25)30(31,32)33/h7,9,11,13-14,16-17,24,27,34H,4-6,8,10,12,15,18-20H2,1-3H3,(H,35,37)/t24-,27+/m0/s1.
What are the key properties of N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 579.73 g/mol, XLogP of 5.97, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(2,2-dimethylpropylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11307733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).