2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid

C29H32F3N3O4 — CID 175710899

IUPAC2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)CN2CCCCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-19-13-14-22(29-26(31)18-30-15-6-3-7-16-30)17-25(19)27(32)28-20(2)23-12-8-10-21-9-4-5-11-24(21)23;3-2(4,5)1(6)7/h4-5,8-14,17,20H,3,6-7,15-16,18H2,1-2H3,(H,28,32)(H,29,31);(H,6,7)/t20-;/m1./s1
InChIKeyJIEYLBGICHHUPJ-VEIFNGETSA-N
MW543.59 g/mol
LogP5.70
Rot. Bonds6

About 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid

2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 175710899) has the molecular formula C29H32F3N3O4 and a molecular weight of 543.59 g/mol. Its IUPAC name is 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid
PubChem CID175710899
Molecular FormulaC29H32F3N3O4
Molecular Weight543.59 g/mol
Exact Mass543.23
IUPAC Name2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(NC(=O)CN2CCCCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F
InChIInChI=1S/C27H31N3O2.C2HF3O2/c1-19-13-14-22(29-26(31)18-30-15-6-3-7-16-30)17-25(19)27(32)28-20(2)23-12-8-10-21-9-4-5-11-24(21)23;3-2(4,5)1(6)7/h4-5,8-14,17,20H,3,6-7,15-16,18H2,1-2H3,(H,28,32)(H,29,31);(H,6,7)/t20-;/m1./s1
InChIKeyJIEYLBGICHHUPJ-VEIFNGETSA-N
XLogP5.70
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.59
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid (CID 175710899) is 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid is Cc1ccc(NC(=O)CN2CCCCC2)cc1C(=O)N[C@H](C)c1cccc2ccccc12.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is JIEYLBGICHHUPJ-VEIFNGETSA-N. The full InChI is InChI=1S/C27H31N3O2.C2HF3O2/c1-19-13-14-22(29-26(31)18-30-15-6-3-7-16-30)17-25(19)27(32)28-20(2)23-12-8-10-21-9-4-5-11-24(21)23;3-2(4,5)1(6)7/h4-5,8-14,17,20H,3,6-7,15-16,18H2,1-2H3,(H,28,32)(H,29,31);(H,6,7)/t20-;/m1./s1.
What are the key properties of 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid?
2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 543.59 g/mol, XLogP of 5.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]-5-[(2-piperidin-1-ylacetyl)amino]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175710899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).