N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C20H28F3NO2 — CID 101097924

IUPACN-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](CC)[C@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C20H28F3NO2/c1-6-16(7-2)19(5,8-3)26-17(15-12-10-9-11-13-15)14(4)24-18(25)20(21,22)23/h6,9-14,16-17H,1,7-8H2,2-5H3,(H,24,25)/t14-,16-,17+,19-/m0/s1
InChIKeySDSCXYDIEZXXQF-RMRDIRSESA-N
MW371.44 g/mol
LogP5.19
Rot. Bonds9

About N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 101097924) has the molecular formula C20H28F3NO2 and a molecular weight of 371.44 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID101097924
Molecular FormulaC20H28F3NO2
Molecular Weight371.44 g/mol
Exact Mass371.21
IUPAC NameN-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](CC)[C@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C20H28F3NO2/c1-6-16(7-2)19(5,8-3)26-17(15-12-10-9-11-13-15)14(4)24-18(25)20(21,22)23/h6,9-14,16-17H,1,7-8H2,2-5H3,(H,24,25)/t14-,16-,17+,19-/m0/s1
InChIKeySDSCXYDIEZXXQF-RMRDIRSESA-N
XLogP5.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 55.19
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

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CID 71291
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CID 207926
N-(2,4-dimethylpentan-3-yl)-2-methoxy-2-phenylacetamide
CID 2897080
tert-butyl N-(1-phenylmethoxyhexadecan-2-yl)carbamate
CID 44373569
2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]-N-(2-methoxyethyl)acetamide
CID 19049343
2-[[3-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-1,1-diphenylpropan-2-yl]amino]-N-methylacetamide
CID 44210778

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 101097924) is N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C=C[C@@H](CC)[C@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F.
What is the InChIKey of N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is SDSCXYDIEZXXQF-RMRDIRSESA-N. The full InChI is InChI=1S/C20H28F3NO2/c1-6-16(7-2)19(5,8-3)26-17(15-12-10-9-11-13-15)14(4)24-18(25)20(21,22)23/h6,9-14,16-17H,1,7-8H2,2-5H3,(H,24,25)/t14-,16-,17+,19-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 371.44 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(3S,4R)-4-ethyl-3-methylhex-5-en-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101097924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).