3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide

C18H20F4N4O2 — CID 75475549

IUPAC3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H20F4N4O2/c1-11-16(12(2)26(24-11)10-18(20,21)22)15-9-28-7-6-25(15)17(27)23-14-5-3-4-13(19)8-14/h3-5,8,15H,6-7,9-10H2,1-2H3,(H,23,27)
InChIKeyBXQUHXJSLUZFMK-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.81
Rot. Bonds3

About 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide

3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide (PubChem CID 75475549) has the molecular formula C18H20F4N4O2 and a molecular weight of 400.38 g/mol. Its IUPAC name is 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide.

Molecular Properties

Compound Name3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide
PubChem CID75475549
Molecular FormulaC18H20F4N4O2
Molecular Weight400.38 g/mol
Exact Mass400.15
IUPAC Name3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)Nc1cccc(F)c1
InChIInChI=1S/C18H20F4N4O2/c1-11-16(12(2)26(24-11)10-18(20,21)22)15-9-28-7-6-25(15)17(27)23-14-5-3-4-13(19)8-14/h3-5,8,15H,6-7,9-10H2,1-2H3,(H,23,27)
InChIKeyBXQUHXJSLUZFMK-UHFFFAOYSA-N
XLogP3.81
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475485
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 146131776
[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 97346582
cyclohexyl-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475480
2-cyclopentyl-1-[(3R)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 97346611
methyl 4-[(3-fluorophenyl)carbamoyl]morpholine-3-carboxylate
CID 104774908
2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
CID 97346590
3-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(4-fluorophenyl)morpholine-4-carboxamide
CID 75470343
(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-N-(3-fluorophenyl)pyrrolidine-1-carboxamide
CID 92878286
N-(3-fluorophenyl)-3-[2-(furan-2-yl)-2-hydroxyethyl]morpholine-4-carboxamide
CID 71916804
(3S)-N-(3-cyanophenyl)-3-(3,5-dimethyl-1H-pyrazol-4-yl)morpholine-4-carboxamide
CID 97330611
1-[(3S)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-2-methylpropan-1-one
CID 97343050

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide?
The IUPAC name of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide (CID 75475549) is 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide.
What is the SMILES notation for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide?
The canonical SMILES for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide is Cc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)Nc1cccc(F)c1.
What is the InChIKey of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide?
The InChIKey is BXQUHXJSLUZFMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O2/c1-11-16(12(2)26(24-11)10-18(20,21)22)15-9-28-7-6-25(15)17(27)23-14-5-3-4-13(19)8-14/h3-5,8,15H,6-7,9-10H2,1-2H3,(H,23,27).
What are the key properties of 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide?
3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide has a molecular weight of 400.38 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide is sourced from PubChem (CID 75475549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).