(2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

C20H29ClF3NO4 — CID 52953465

IUPAC(2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@@](C(=O)NCCOCCOCCCCCCCl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H29ClF3NO4/c1-27-19(20(22,23)24,17-9-5-4-6-10-17)18(26)25-12-14-29-16-15-28-13-8-3-2-7-11-21/h4-6,9-10H,2-3,7-8,11-16H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyKJMLUBGKWGKTGD-LJQANCHMSA-N
MW439.90 g/mol
LogP4.04
Rot. Bonds15

About (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide

(2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (PubChem CID 52953465) has the molecular formula C20H29ClF3NO4 and a molecular weight of 439.90 g/mol. Its IUPAC name is (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.

Molecular Properties

Compound Name(2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
PubChem CID52953465
Molecular FormulaC20H29ClF3NO4
Molecular Weight439.90 g/mol
Exact Mass439.17
IUPAC Name(2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide
SMILESCO[C@@](C(=O)NCCOCCOCCCCCCCl)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C20H29ClF3NO4/c1-27-19(20(22,23)24,17-9-5-4-6-10-17)18(26)25-12-14-29-16-15-28-13-8-3-2-7-11-21/h4-6,9-10H,2-3,7-8,11-16H2,1H3,(H,25,26)/t19-/m1/s1
InChIKeyKJMLUBGKWGKTGD-LJQANCHMSA-N
XLogP4.04
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.90
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Acetamide, N-(2-dimethylaminoethyl)-2-ethoxy-N-methyl-2,2-diphenyl-, hydrochloride
CID 47075
Acetamide, N-(2-(dimethylamino)ethyl)-2,2-diphenyl-2-ethoxy-, hydrochloride
CID 29247
methyl (2S)-4-fluoro-4-methyl-2-[[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]pentanoate
CID 12167159
(2R)-3,3,3-trifluoro-2-methoxy-N-(4-oxotridecan-3-yl)-2-phenylpropanamide
CID 44216791
2-Heptenoic acid, (E,4S)-4-((R)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido)-6-methyl-, methyl ester
CID 5375136
2-Hexenoic acid, (E,4S)-4-[(R)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido]-5-methyl-, methyl ester
CID 5375142
2-Pentenoic acid, (E,4S)-4-[((R)-alpha-methoxy-alpha-trifluoromethyl-alpha-phenylacetyl)amino]-, ethyl ester
CID 5375149
2-Pentenoic acid, (E,4S)-4-[((R)-alpha-methoxy-alpha-trifluoromethylphenylacetyl)amino]-5-phenyl-, ethyl ester
CID 5375170
Ethyl (2E)-4-[(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)amino]-2-pentenoate
CID 13598110
2-Heptenoic acid, (E,4S)-4-[(S)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido]-6-methyl-, methyl ester
CID 91730313
2-Hexenoic acid, (E,4S)-4-((S)-[2-methoxy-2-(trifluoromethyl)-2-phenyl]acetamido)-5-methyl-, methyl ester
CID 91730330
2-Pentenoic acid, (E,4S)-4-[((S)-alpha-methoxy-alpha-trifluoromethylphenylacetyl)amino]-5-phenyl-, ethyl ester
CID 91730458

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The IUPAC name of (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide (CID 52953465) is (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide.
What is the SMILES notation for (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The canonical SMILES for (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is CO[C@@](C(=O)NCCOCCOCCCCCCCl)(c1ccccc1)C(F)(F)F.
What is the InChIKey of (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
The InChIKey is KJMLUBGKWGKTGD-LJQANCHMSA-N. The full InChI is InChI=1S/C20H29ClF3NO4/c1-27-19(20(22,23)24,17-9-5-4-6-10-17)18(26)25-12-14-29-16-15-28-13-8-3-2-7-11-21/h4-6,9-10H,2-3,7-8,11-16H2,1H3,(H,25,26)/t19-/m1/s1.
What are the key properties of (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide?
(2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide has a molecular weight of 439.90 g/mol, XLogP of 4.04, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]-3,3,3-trifluoro-2-methoxy-2-phenylpropanamide is sourced from PubChem (CID 52953465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).