(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone

C18H18F5N3O2 — CID 75475485

IUPAC(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H18F5N3O2/c1-10-16(11(2)26(24-10)9-18(21,22)23)15-8-28-6-5-25(15)17(27)13-4-3-12(19)7-14(13)20/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyOTPQBOBHCYZQKN-UHFFFAOYSA-N
MW403.35 g/mol
LogP3.55
Rot. Bonds3

About (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone

(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone (PubChem CID 75475485) has the molecular formula C18H18F5N3O2 and a molecular weight of 403.35 g/mol. Its IUPAC name is (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone.

Molecular Properties

Compound Name(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
PubChem CID75475485
Molecular FormulaC18H18F5N3O2
Molecular Weight403.35 g/mol
Exact Mass403.13
IUPAC Name(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
SMILESCc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C18H18F5N3O2/c1-10-16(11(2)26(24-10)9-18(21,22)23)15-8-28-6-5-25(15)17(27)13-4-3-12(19)7-14(13)20/h3-4,7,15H,5-6,8-9H2,1-2H3
InChIKeyOTPQBOBHCYZQKN-UHFFFAOYSA-N
XLogP3.55
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.35
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]-phenylmethanone
CID 97346582
1-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 146131776
3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-N-(3-fluorophenyl)morpholine-4-carboxamide
CID 75475549
cyclohexyl-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone
CID 75475480
2-[(3S)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholine-4-carbonyl]thiophene-3-carbonitrile
CID 97346590
2-cyclopentyl-1-[(3R)-3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]ethanone
CID 97346611
(2,3-difluorophenyl)-[(3S)-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 97332849
[(3R)-3-(1-benzyl-3,5-dimethylpyrazol-4-yl)morpholin-4-yl]-(1,3-dimethylpyrazol-4-yl)methanone
CID 97343008
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]-3-fluorobenzonitrile
CID 75475552
(1,3-dimethylpyrazol-4-yl)-[(3S)-3-[1-(2-fluorophenyl)-3,5-dimethylpyrazol-4-yl]morpholin-4-yl]methanone
CID 97343105
(2-methylphenyl)-[3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 75471264
4-[[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methyl]benzonitrile
CID 75475548

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone?
The IUPAC name of (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone (CID 75475485) is (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone.
What is the SMILES notation for (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone?
The canonical SMILES for (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone is Cc1nn(CC(F)(F)F)c(C)c1C1COCCN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone?
The InChIKey is OTPQBOBHCYZQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N3O2/c1-10-16(11(2)26(24-10)9-18(21,22)23)15-8-28-6-5-25(15)17(27)13-4-3-12(19)7-14(13)20/h3-4,7,15H,5-6,8-9H2,1-2H3.
What are the key properties of (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone?
(2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone has a molecular weight of 403.35 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-difluorophenyl)-[3-[3,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]morpholin-4-yl]methanone is sourced from PubChem (CID 75475485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).