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

C29H36F3N3O3S — CID 11203826

IUPACN-[(1R)-6-[(cyclopropylmethylamino)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(CNCC3CC3)ccc21
InChIInChI=1S/C29H36F3N3O3S/c30-29(31,32)23-6-4-8-25(16-23)39(37,38)35-14-2-1-7-24(35)17-28(36)34-27-9-3-5-22-15-21(12-13-26(22)27)19-33-18-20-10-11-20/h4,6,8,12-13,15-16,20,24,27,33H,1-3,5,7,9-11,14,17-19H2,(H,34,36)/t24-,27+/m0/s1
InChIKeyUMBRXAIHPVVMQI-RPLLCQBOSA-N
MW563.69 g/mol
LogP5.33
Rot. Bonds9

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

N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (PubChem CID 11203826) has the molecular formula C29H36F3N3O3S and a molecular weight of 563.69 g/mol. Its IUPAC name is N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide
PubChem CID11203826
Molecular FormulaC29H36F3N3O3S
Molecular Weight563.69 g/mol
Exact Mass563.24
IUPAC NameN-[(1R)-6-[(cyclopropylmethylamino)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(CNCC3CC3)ccc21
InChIInChI=1S/C29H36F3N3O3S/c30-29(31,32)23-6-4-8-25(16-23)39(37,38)35-14-2-1-7-24(35)17-28(36)34-27-9-3-5-22-15-21(12-13-26(22)27)19-33-18-20-10-11-20/h4,6,8,12-13,15-16,20,24,27,33H,1-3,5,7,9-11,14,17-19H2,(H,34,36)/t24-,27+/m0/s1
InChIKeyUMBRXAIHPVVMQI-RPLLCQBOSA-N
XLogP5.33
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.69
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1R)-6-[(cyclopropylmethylamino)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-[(cyclopropylmethylamino)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-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide (CID 11203826) is N-[(1R)-6-[(cyclopropylmethylamino)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-[(cyclopropylmethylamino)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-[(cyclopropylmethylamino)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(CNCC3CC3)ccc21.
What is the InChIKey of N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
The InChIKey is UMBRXAIHPVVMQI-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H36F3N3O3S/c30-29(31,32)23-6-4-8-25(16-23)39(37,38)35-14-2-1-7-24(35)17-28(36)34-27-9-3-5-22-15-21(12-13-26(22)27)19-33-18-20-10-11-20/h4,6,8,12-13,15-16,20,24,27,33H,1-3,5,7,9-11,14,17-19H2,(H,34,36)/t24-,27+/m0/s1.
What are the key properties of N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide?
N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide has a molecular weight of 563.69 g/mol, XLogP of 5.33, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-6-[(cyclopropylmethylamino)methyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-2-[(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-2-yl]acetamide is sourced from PubChem (CID 11203826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).