(1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide

C16H16F5NO3 — CID 170972704

IUPAC(1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide
SMILESCOc1c([C@H]2[C@H](C(N)=O)O[C@]3(C(F)(F)F)CC[C@]23C)ccc(F)c1F
InChIInChI=1S/C16H16F5NO3/c1-14-5-6-15(14,16(19,20)21)25-12(13(22)23)9(14)7-3-4-8(17)10(18)11(7)24-2/h3-4,9,12H,5-6H2,1-2H3,(H2,22,23)/t9-,12+,14+,15+/m0/s1
InChIKeyUZYRRLLDNNPZNS-ZEQHWRKHSA-N
MW365.30 g/mol
LogP3.04
Rot. Bonds3

About (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide

(1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 170972704) has the molecular formula C16H16F5NO3 and a molecular weight of 365.30 g/mol. Its IUPAC name is (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide.

Molecular Properties

Compound Name(1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID170972704
Molecular FormulaC16H16F5NO3
Molecular Weight365.30 g/mol
Exact Mass365.11
IUPAC Name(1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide
SMILESCOc1c([C@H]2[C@H](C(N)=O)O[C@]3(C(F)(F)F)CC[C@]23C)ccc(F)c1F
InChIInChI=1S/C16H16F5NO3/c1-14-5-6-15(14,16(19,20)21)25-12(13(22)23)9(14)7-3-4-8(17)10(18)11(7)24-2/h3-4,9,12H,5-6H2,1-2H3,(H2,22,23)/t9-,12+,14+,15+/m0/s1
InChIKeyUZYRRLLDNNPZNS-ZEQHWRKHSA-N
XLogP3.04
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.30
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide?
The IUPAC name of (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide (CID 170972704) is (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide.
What is the SMILES notation for (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide?
The canonical SMILES for (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide is COc1c([C@H]2[C@H](C(N)=O)O[C@]3(C(F)(F)F)CC[C@]23C)ccc(F)c1F.
What is the InChIKey of (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is UZYRRLLDNNPZNS-ZEQHWRKHSA-N. The full InChI is InChI=1S/C16H16F5NO3/c1-14-5-6-15(14,16(19,20)21)25-12(13(22)23)9(14)7-3-4-8(17)10(18)11(7)24-2/h3-4,9,12H,5-6H2,1-2H3,(H2,22,23)/t9-,12+,14+,15+/m0/s1.
What are the key properties of (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide?
(1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 365.30 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,4S,5R)-4-(3,4-difluoro-2-methoxyphenyl)-5-methyl-1-(trifluoromethyl)-2-oxabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 170972704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).