2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone

C32H21F6NO — CID 102441221

IUPAC2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone
SMILESC[C@@H](/N=C(/c1ccc2ccccc2c1-c1c(C(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C32H21F6NO/c1-19(20-9-3-2-4-10-20)39-29(31(33,34)35)25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)30(40)32(36,37)38/h2-19H,1H3/b39-29-/t19-/m1/s1
InChIKeyIFLYRGUYOZROAT-NSIOAJJXSA-N
MW549.51 g/mol
LogP9.52
Rot. Bonds5

About 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone

2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone (PubChem CID 102441221) has the molecular formula C32H21F6NO and a molecular weight of 549.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone
PubChem CID102441221
Molecular FormulaC32H21F6NO
Molecular Weight549.51 g/mol
Exact Mass549.15
IUPAC Name2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone
SMILESC[C@@H](/N=C(/c1ccc2ccccc2c1-c1c(C(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F)c1ccccc1
InChIInChI=1S/C32H21F6NO/c1-19(20-9-3-2-4-10-20)39-29(31(33,34)35)25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)30(40)32(36,37)38/h2-19H,1H3/b39-29-/t19-/m1/s1
InChIKeyIFLYRGUYOZROAT-NSIOAJJXSA-N
XLogP9.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.51
LogP ≤ 59.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

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CID 58025934
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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone (CID 102441221) is 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone is C[C@@H](/N=C(/c1ccc2ccccc2c1-c1c(C(=O)C(F)(F)F)ccc2ccccc12)C(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone?
The InChIKey is IFLYRGUYOZROAT-NSIOAJJXSA-N. The full InChI is InChI=1S/C32H21F6NO/c1-19(20-9-3-2-4-10-20)39-29(31(33,34)35)25-17-15-21-11-5-7-13-23(21)27(25)28-24-14-8-6-12-22(24)16-18-26(28)30(40)32(36,37)38/h2-19H,1H3/b39-29-/t19-/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone?
2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone has a molecular weight of 549.51 g/mol, XLogP of 9.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-[2-[N-[(1R)-1-phenylethyl]-C-(trifluoromethyl)carbonimidoyl]naphthalen-1-yl]naphthalen-2-yl]ethanone is sourced from PubChem (CID 102441221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).