(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

C22H25F3N4O4S — CID 4967592

IUPAC(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H25F3N4O4S/c1-16-2-4-18(34(31,32)29-10-12-33-13-11-29)14-19(16)21(30)28-8-6-27(7-9-28)20-5-3-17(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3
InChIKeyMUHYZUXVQUWPLW-UHFFFAOYSA-N
MW498.53 g/mol
LogP2.39
Rot. Bonds4

About (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone

(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (PubChem CID 4967592) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
PubChem CID4967592
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C22H25F3N4O4S/c1-16-2-4-18(34(31,32)29-10-12-33-13-11-29)14-19(16)21(30)28-8-6-27(7-9-28)20-5-3-17(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3
InChIKeyMUHYZUXVQUWPLW-UHFFFAOYSA-N
XLogP2.39
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.53
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The IUPAC name of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone (CID 4967592) is (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone.
What is the SMILES notation for (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The canonical SMILES for (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)N1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
The InChIKey is MUHYZUXVQUWPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-16-2-4-18(34(31,32)29-10-12-33-13-11-29)14-19(16)21(30)28-8-6-27(7-9-28)20-5-3-17(15-26-20)22(23,24)25/h2-5,14-15H,6-13H2,1H3.
What are the key properties of (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone?
(2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone has a molecular weight of 498.53 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-morpholin-4-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone is sourced from PubChem (CID 4967592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).