[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

C18H20F3N3O5 — CID 134712015

IUPAC[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc(C(F)(F)F)[nH]n2)cc1OC
InChIInChI=1S/C18H20F3N3O5/c1-27-12-4-3-10(7-13(12)28-2)16-14(9-25)29-6-5-24(16)17(26)11-8-15(23-22-11)18(19,20)21/h3-4,7-8,14,16,25H,5-6,9H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
InChIKeyRNGDSHGDEGONHX-GDBMZVCRSA-N
MW415.37 g/mol
LogP2.02
Rot. Bonds5

About [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone

[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (PubChem CID 134712015) has the molecular formula C18H20F3N3O5 and a molecular weight of 415.37 g/mol. Its IUPAC name is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
PubChem CID134712015
Molecular FormulaC18H20F3N3O5
Molecular Weight415.37 g/mol
Exact Mass415.14
IUPAC Name[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone
SMILESCOc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc(C(F)(F)F)[nH]n2)cc1OC
InChIInChI=1S/C18H20F3N3O5/c1-27-12-4-3-10(7-13(12)28-2)16-14(9-25)29-6-5-24(16)17(26)11-8-15(23-22-11)18(19,20)21/h3-4,7-8,14,16,25H,5-6,9H2,1-2H3,(H,22,23)/t14-,16-/m1/s1
InChIKeyRNGDSHGDEGONHX-GDBMZVCRSA-N
XLogP2.02
TPSA96.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.37
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The IUPAC name of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone (CID 134712015) is [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The canonical SMILES for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is COc1ccc([C@@H]2[C@@H](CO)OCCN2C(=O)c2cc(C(F)(F)F)[nH]n2)cc1OC.
What is the InChIKey of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
The InChIKey is RNGDSHGDEGONHX-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H20F3N3O5/c1-27-12-4-3-10(7-13(12)28-2)16-14(9-25)29-6-5-24(16)17(26)11-8-15(23-22-11)18(19,20)21/h3-4,7-8,14,16,25H,5-6,9H2,1-2H3,(H,22,23)/t14-,16-/m1/s1.
What are the key properties of [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone?
[(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone has a molecular weight of 415.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(3,4-dimethoxyphenyl)-2-(hydroxymethyl)morpholin-4-yl]-[5-(trifluoromethyl)-1H-pyrazol-3-yl]methanone is sourced from PubChem (CID 134712015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).