2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide

C25H30F3NO2 — CID 101089877

IUPAC2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
SMILESC=CC[C@](C)(C[C@H](C)c1ccccc1)O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H30F3NO2/c1-5-16-24(4,17-18(2)20-12-8-6-9-13-20)31-22(21-14-10-7-11-15-21)19(3)29-23(30)25(26,27)28/h5-15,18-19,22H,1,16-17H2,2-4H3,(H,29,30)/t18-,19+,22-,24+/m0/s1
InChIKeyKTSLHSLWSYHVHS-SMKKKYSBSA-N
MW433.51 g/mol
LogP6.34
Rot. Bonds10

About 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide

2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide (PubChem CID 101089877) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide.

Molecular Properties

Compound Name2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
PubChem CID101089877
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide
SMILESC=CC[C@](C)(C[C@H](C)c1ccccc1)O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C25H30F3NO2/c1-5-16-24(4,17-18(2)20-12-8-6-9-13-20)31-22(21-14-10-7-11-15-21)19(3)29-23(30)25(26,27)28/h5-15,18-19,22H,1,16-17H2,2-4H3,(H,29,30)/t18-,19+,22-,24+/m0/s1
InChIKeyKTSLHSLWSYHVHS-SMKKKYSBSA-N
XLogP6.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)-N-(2-methoxyethyl)cyclopentanamine
CID 9891865
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)propionamide
CID 10152358
cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
N-((3S,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 10288987
2-(((1R,2S,3S)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-2-(4-fluorophenyl)cyclopentyl)(methyl)amino)-N-(2-methoxyethyl)acetamide
CID 22885695
2-[1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2,2-diphenyl-ethylamino]-acetamide
CID 22901329
N-((3R,6S)-6-(((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)methyl)-6-phenylpiperidin-3-yl)acetamide
CID 52943450
N-[2-(Benzyloxy)ethyl]-2,2-diphenylacetamide
CID 597400
5-Methyl-6-phenyl-3-morpholinone
CID 21789
(5S,6S,7S)-5-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-6-(4-fluorophenyl)-7-methylazepan-2-one
CID 11983278
2-[(S)-1-(3,5-Bis-trifluoromethyl-benzyloxymethyl)-2,2-diphenyl-ethylamino]-acetamide
CID 44299271
1-((3S,4R)-3-((R)-1-(3,5-bis(trifluoromethyl)phenyl)ethoxy)-4-phenylpyrrolidin-1-yl)ethanone
CID 44444631

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide?
The IUPAC name of 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide (CID 101089877) is 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide.
What is the SMILES notation for 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide?
The canonical SMILES for 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide is C=CC[C@](C)(C[C@H](C)c1ccccc1)O[C@H](c1ccccc1)[C@@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide?
The InChIKey is KTSLHSLWSYHVHS-SMKKKYSBSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-5-16-24(4,17-18(2)20-12-8-6-9-13-20)31-22(21-14-10-7-11-15-21)19(3)29-23(30)25(26,27)28/h5-15,18-19,22H,1,16-17H2,2-4H3,(H,29,30)/t18-,19+,22-,24+/m0/s1.
What are the key properties of 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide?
2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide has a molecular weight of 433.51 g/mol, XLogP of 6.34, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-N-[(1R,2R)-1-[(4R,6S)-4-methyl-6-phenylhept-1-en-4-yl]oxy-1-phenylpropan-2-yl]acetamide is sourced from PubChem (CID 101089877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).