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

C25H29F3N4O4S — CID 143013277

IUPAC[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3C3CC3)CC2)c1
InChIInChI=1S/C25H29F3N4O4S/c1-37(34,35)19-4-5-22(30-10-12-36-13-11-30)21(15-19)24(33)32-8-6-31(7-9-32)23-20(17-2-3-17)14-18(16-29-23)25(26,27)28/h4-5,14-17H,2-3,6-13H2,1H3
InChIKeyFYLPEEAJKLRTBJ-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.18
Rot. Bonds5

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

[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone (PubChem CID 143013277) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
PubChem CID143013277
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone
SMILESCS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3C3CC3)CC2)c1
InChIInChI=1S/C25H29F3N4O4S/c1-37(34,35)19-4-5-22(30-10-12-36-13-11-30)21(15-19)24(33)32-8-6-31(7-9-32)23-20(17-2-3-17)14-18(16-29-23)25(26,27)28/h4-5,14-17H,2-3,6-13H2,1H3
InChIKeyFYLPEEAJKLRTBJ-UHFFFAOYSA-N
XLogP3.18
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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
(5-Methylsulfonyl-2-morpholin-4-ylphenyl)-[4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 11214181

Frequently Asked Questions

What is the IUPAC name of [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The IUPAC name of [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone (CID 143013277) is [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone.
What is the SMILES notation for [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The canonical SMILES for [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone is CS(=O)(=O)c1ccc(N2CCOCC2)c(C(=O)N2CCN(c3ncc(C(F)(F)F)cc3C3CC3)CC2)c1.
What is the InChIKey of [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
The InChIKey is FYLPEEAJKLRTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c1-37(34,35)19-4-5-22(30-10-12-36-13-11-30)21(15-19)24(33)32-8-6-31(7-9-32)23-20(17-2-3-17)14-18(16-29-23)25(26,27)28/h4-5,14-17H,2-3,6-13H2,1H3.
What are the key properties of [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone?
[4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone has a molecular weight of 538.59 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-cyclopropyl-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-(5-methylsulfonyl-2-morpholin-4-ylphenyl)methanone is sourced from PubChem (CID 143013277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).