(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C23H26F4N4O4S — CID 143013236

IUPAC(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C23H26F4N4O4S/c1-2-36(33,34)17-3-4-20(29-9-11-35-12-10-29)18(14-17)22(32)31-7-5-30(6-8-31)21-19(24)13-16(15-28-21)23(25,26)27/h3-4,13-15H,2,5-12H2,1H3
InChIKeyLDKIXIWQRRCCEU-UHFFFAOYSA-N
MW530.54 g/mol
LogP2.83
Rot. Bonds5

About (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 143013236) has the molecular formula C23H26F4N4O4S and a molecular weight of 530.54 g/mol. Its IUPAC name is (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID143013236
Molecular FormulaC23H26F4N4O4S
Molecular Weight530.54 g/mol
Exact Mass530.16
IUPAC Name(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3F)CC2)c1
InChIInChI=1S/C23H26F4N4O4S/c1-2-36(33,34)17-3-4-20(29-9-11-35-12-10-29)18(14-17)22(32)31-7-5-30(6-8-31)21-19(24)13-16(15-28-21)23(25,26)27/h3-4,13-15H,2,5-12H2,1H3
InChIKeyLDKIXIWQRRCCEU-UHFFFAOYSA-N
XLogP2.83
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone with MolForge

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Related Compounds

3-[6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]-8-(4-methylsulfonylphenyl)quinazolin-4-one
CID 137645171
N-[6-methyl-5-(2-morpholin-4-ylpyridin-4-yl)pyridin-3-yl]-3-methylsulfonyl-5-(trifluoromethyl)benzamide
CID 90442628
6-(morpholin-4-ylsulfonyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinolin-4(1H)-one
CID 3237301
(2-Methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 4967592
(5-(methylsulfonyl)-2-morpholinophenyl)(3-(trifluoromethyl)-5H-pyrrolo[3,4-b]pyridin-6(7H)-yl)methanone
CID 53325155
N-[6-methyl-5-(2-morpholin-4-yl-4-pyridinyl)-3-pyridinyl]-3-methylsulfonylbenzamide
CID 86297888
(R)-(2-(4-(4-fluoro-3-(methylsulfonyl)phenyl)-2-isopropylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidin-5-yl)(morpholino)methanone
CID 137554507
1-methyl-6-(morpholin-4-ylsulfonyl)-3-[(4-pyridin-2-ylpiperazin-1-yl)carbonyl]quinolin-4(1H)-one
CID 3236304
[4-(1,1-Dioxo-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(2-morpholin-4-yl-3-pyridinyl)methanone
CID 172440278
[4-(1,1-Dioxo-1-benzothiophene-2-carbonyl)piperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
CID 172464223
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrazin-2-yl]piperazin-1-yl]methanone
CID 11167932
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone
CID 11179518

Frequently Asked Questions

What is the IUPAC name of (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 143013236) is (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is CCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3F)CC2)c1.
What is the InChIKey of (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is LDKIXIWQRRCCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F4N4O4S/c1-2-36(33,34)17-3-4-20(29-9-11-35-12-10-29)18(14-17)22(32)31-7-5-30(6-8-31)21-19(24)13-16(15-28-21)23(25,26)27/h3-4,13-15H,2,5-12H2,1H3.
What are the key properties of (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 530.54 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethylsulfonyl-2-morpholin-4-ylphenyl)-[4-[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 143013236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).