N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

C22H32F3NO2 — CID 101097923

IUPACN-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](CCCC)[C@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H32F3NO2/c1-6-9-15-18(7-2)21(5,8-3)28-19(17-13-11-10-12-14-17)16(4)26-20(27)22(23,24)25/h7,10-14,16,18-19H,2,6,8-9,15H2,1,3-5H3,(H,26,27)/t16-,18-,19+,21-/m0/s1
InChIKeyFXQWZLSTPSQBNS-ROPHOZQPSA-N
MW399.50 g/mol
LogP5.97
Rot. Bonds11

About N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide

N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 101097923) has the molecular formula C22H32F3NO2 and a molecular weight of 399.50 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID101097923
Molecular FormulaC22H32F3NO2
Molecular Weight399.50 g/mol
Exact Mass399.24
IUPAC NameN-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide
SMILESC=C[C@@H](CCCC)[C@](C)(CC)O[C@@H](c1ccccc1)[C@H](C)NC(=O)C(F)(F)F
InChIInChI=1S/C22H32F3NO2/c1-6-9-15-18(7-2)21(5,8-3)28-19(17-13-11-10-12-14-17)16(4)26-20(27)22(23,24)25/h7,10-14,16,18-19H,2,6,8-9,15H2,1,3-5H3,(H,26,27)/t16-,18-,19+,21-/m0/s1
InChIKeyFXQWZLSTPSQBNS-ROPHOZQPSA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.50
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Related Compounds

cis-N-{3-[(R)-1-(3,5-bis-trifluoromethyl-phenyl)-ethoxymethyl]-3-phenyl-cyclobutyl}-acetamide
CID 10173872
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CID 21789
N-Acetyl-N-desmethyldiphenhydramine
CID 86155091
Flumetramide
CID 23512
2-((2R,6S,E)-5,12-dioxo-2-phenyl-1-oxa-4-azacyclododec-8-en-6-yl)-N-(4,4,4-trifluorobutyl)acetamide
CID 71451241
N-[1-(3,5-Dimethyl-benzyloxymethyl)-2,2-diphenyl-ethyl]-acetamide
CID 21753665
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
2-Amino-1-phenylethanol, N,O-bis(pentafluoropropionyl)-
CID 53755055
Carbamic acid, N-(beta-methoxy-m-trifluoromethylphenethyl)-, ethyl ester
CID 43905

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide (CID 101097923) is N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is C=C[C@@H](CCCC)[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-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is FXQWZLSTPSQBNS-ROPHOZQPSA-N. The full InChI is InChI=1S/C22H32F3NO2/c1-6-9-15-18(7-2)21(5,8-3)28-19(17-13-11-10-12-14-17)16(4)26-20(27)22(23,24)25/h7,10-14,16,18-19H,2,6,8-9,15H2,1,3-5H3,(H,26,27)/t16-,18-,19+,21-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide?
N-[(1S,2S)-1-[(3S,4R)-4-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 399.50 g/mol, XLogP of 5.97, 11 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-ethenyl-3-methyloctan-3-yl]oxy-1-phenylpropan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 101097923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).