3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one

C29H26F3NO — CID 46195910

IUPAC3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@H](c1cccc2ccccc12)N(CCC(=O)c1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C29H26F3NO/c1-21(26-16-8-12-23-11-5-6-15-27(23)26)33(20-22-9-3-2-4-10-22)18-17-28(34)24-13-7-14-25(19-24)29(30,31)32/h2-16,19,21H,17-18,20H2,1H3/t21-/m1/s1
InChIKeyWWSUKIRCFAWJOJ-OAQYLSRUSA-N
MW461.53 g/mol
LogP7.69
Rot. Bonds8

About 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one

3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one (PubChem CID 46195910) has the molecular formula C29H26F3NO and a molecular weight of 461.53 g/mol. Its IUPAC name is 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one.

Molecular Properties

Compound Name3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one
PubChem CID46195910
Molecular FormulaC29H26F3NO
Molecular Weight461.53 g/mol
Exact Mass461.20
IUPAC Name3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one
SMILESC[C@H](c1cccc2ccccc12)N(CCC(=O)c1cccc(C(F)(F)F)c1)Cc1ccccc1
InChIInChI=1S/C29H26F3NO/c1-21(26-16-8-12-23-11-5-6-15-27(23)26)33(20-22-9-3-2-4-10-22)18-17-28(34)24-13-7-14-25(19-24)29(30,31)32/h2-16,19,21H,17-18,20H2,1H3/t21-/m1/s1
InChIKeyWWSUKIRCFAWJOJ-OAQYLSRUSA-N
XLogP7.69
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 57.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
The IUPAC name of 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one (CID 46195910) is 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one.
What is the SMILES notation for 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
The canonical SMILES for 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one is C[C@H](c1cccc2ccccc12)N(CCC(=O)c1cccc(C(F)(F)F)c1)Cc1ccccc1.
What is the InChIKey of 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
The InChIKey is WWSUKIRCFAWJOJ-OAQYLSRUSA-N. The full InChI is InChI=1S/C29H26F3NO/c1-21(26-16-8-12-23-11-5-6-15-27(23)26)33(20-22-9-3-2-4-10-22)18-17-28(34)24-13-7-14-25(19-24)29(30,31)32/h2-16,19,21H,17-18,20H2,1H3/t21-/m1/s1.
What are the key properties of 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one?
3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one has a molecular weight of 461.53 g/mol, XLogP of 7.69, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl-[(1R)-1-naphthalen-1-ylethyl]amino]-1-[3-(trifluoromethyl)phenyl]propan-1-one is sourced from PubChem (CID 46195910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).