2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide

C16H17ClF3NO3 — CID 133268206

IUPAC2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
SMILESCOC[C@H]1[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H]2CCO[C@H]21
InChIInChI=1S/C16H17ClF3NO3/c1-23-7-11-13(9-4-5-24-14(9)11)21-15(22)10-6-8(16(18,19)20)2-3-12(10)17/h2-3,6,9,11,13-14H,4-5,7H2,1H3,(H,21,22)/t9-,11+,13-,14-/m1/s1
InChIKeyYFTXIAZBFIMPJU-QEGRKFQGSA-N
MW363.76 g/mol
LogP3.14
Rot. Bonds4

About 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide

2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide (PubChem CID 133268206) has the molecular formula C16H17ClF3NO3 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
PubChem CID133268206
Molecular FormulaC16H17ClF3NO3
Molecular Weight363.76 g/mol
Exact Mass363.08
IUPAC Name2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide
SMILESCOC[C@H]1[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H]2CCO[C@H]21
InChIInChI=1S/C16H17ClF3NO3/c1-23-7-11-13(9-4-5-24-14(9)11)21-15(22)10-6-8(16(18,19)20)2-3-12(10)17/h2-3,6,9,11,13-14H,4-5,7H2,1H3,(H,21,22)/t9-,11+,13-,14-/m1/s1
InChIKeyYFTXIAZBFIMPJU-QEGRKFQGSA-N
XLogP3.14
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-3-fluoro-N-[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91784239
2-hydroxy-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-methylbenzamide
CID 91765257
4-chloro-3-[[(1S,5S,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]sulfamoyl]benzoic acid
CID 91771830
2-(difluoromethoxy)-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91787561
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-2-phenoxybenzamide
CID 133265551
2-(2-chloro-6-fluorophenyl)-N-[(1S,5S,6S,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]acetamide
CID 91771862
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 133267885
N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-1-oxo-2H-isoquinoline-4-carboxamide
CID 133268786
N-[(1R,5R,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-3-oxo-1,2-oxazole-5-carboxamide
CID 133266446
3-cyano-N-[(1S,5S,6S,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]benzamide
CID 91761164
N-[(1R,5R,6R,7S)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-4-(3-methoxyphenyl)benzamide
CID 133266810
1-(2-chloro-6-methylphenyl)-3-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]urea
CID 133268728

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide?
The IUPAC name of 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide (CID 133268206) is 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide?
The canonical SMILES for 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide is COC[C@H]1[C@H](NC(=O)c2cc(C(F)(F)F)ccc2Cl)[C@H]2CCO[C@H]21.
What is the InChIKey of 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide?
The InChIKey is YFTXIAZBFIMPJU-QEGRKFQGSA-N. The full InChI is InChI=1S/C16H17ClF3NO3/c1-23-7-11-13(9-4-5-24-14(9)11)21-15(22)10-6-8(16(18,19)20)2-3-12(10)17/h2-3,6,9,11,13-14H,4-5,7H2,1H3,(H,21,22)/t9-,11+,13-,14-/m1/s1.
What are the key properties of 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide?
2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 363.76 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,5R,6R,7R)-7-(methoxymethyl)-2-oxabicyclo[3.2.0]heptan-6-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 133268206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).