[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone

C18H18F3NO3S — CID 170354979

IUPAC[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone
SMILESCOc1c(F)c(F)cc(-c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)s2)c1F
InChIInChI=1S/C18H18F3NO3S/c1-9-7-22(8-10(2)25-9)18(23)14-5-4-13(26-14)11-6-12(19)16(21)17(24-3)15(11)20/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
InChIKeyCABWIKKPTCCAJZ-AOOOYVTPSA-N
MW385.41 g/mol
LogP4.09
Rot. Bonds3

About [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone

[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone (PubChem CID 170354979) has the molecular formula C18H18F3NO3S and a molecular weight of 385.41 g/mol. Its IUPAC name is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone
PubChem CID170354979
Molecular FormulaC18H18F3NO3S
Molecular Weight385.41 g/mol
Exact Mass385.10
IUPAC Name[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone
SMILESCOc1c(F)c(F)cc(-c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)s2)c1F
InChIInChI=1S/C18H18F3NO3S/c1-9-7-22(8-10(2)25-9)18(23)14-5-4-13(26-14)11-6-12(19)16(21)17(24-3)15(11)20/h4-6,9-10H,7-8H2,1-3H3/t9-,10+
InChIKeyCABWIKKPTCCAJZ-AOOOYVTPSA-N
XLogP4.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone?
The IUPAC name of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone (CID 170354979) is [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone?
The canonical SMILES for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone is COc1c(F)c(F)cc(-c2ccc(C(=O)N3C[C@@H](C)O[C@@H](C)C3)s2)c1F.
What is the InChIKey of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone?
The InChIKey is CABWIKKPTCCAJZ-AOOOYVTPSA-N. The full InChI is InChI=1S/C18H18F3NO3S/c1-9-7-22(8-10(2)25-9)18(23)14-5-4-13(26-14)11-6-12(19)16(21)17(24-3)15(11)20/h4-6,9-10H,7-8H2,1-3H3/t9-,10+.
What are the key properties of [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone?
[(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone has a molecular weight of 385.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-2,6-dimethylmorpholin-4-yl]-[5-(2,4,5-trifluoro-3-methoxyphenyl)thiophen-2-yl]methanone is sourced from PubChem (CID 170354979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).