(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride

C23H28ClF3N4O4S — CID 67028580

IUPAC(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCc1cc(N2CCOCC2)ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C.Cl
InChIInChI=1S/C23H27F3N4O4S.ClH/c1-16-13-21(28-9-11-34-12-10-28)27-14-20(16)22(31)30-8-7-29(15-17(30)2)35(32,33)19-5-3-18(4-6-19)23(24,25)26;/h3-6,13-14,17H,7-12,15H2,1-2H3;1H/t17-;/m0./s1
InChIKeyOCGFSWZAEJBQSD-LMOVPXPDSA-N
MW549.02 g/mol
LogP3.20
Rot. Bonds4

About (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride

(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride (PubChem CID 67028580) has the molecular formula C23H28ClF3N4O4S and a molecular weight of 549.02 g/mol. Its IUPAC name is (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
PubChem CID67028580
Molecular FormulaC23H28ClF3N4O4S
Molecular Weight549.02 g/mol
Exact Mass548.15
IUPAC Name(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride
SMILESCc1cc(N2CCOCC2)ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C.Cl
InChIInChI=1S/C23H27F3N4O4S.ClH/c1-16-13-21(28-9-11-34-12-10-28)27-14-20(16)22(31)30-8-7-29(15-17(30)2)35(32,33)19-5-3-18(4-6-19)23(24,25)26;/h3-6,13-14,17H,7-12,15H2,1-2H3;1H/t17-;/m0./s1
InChIKeyOCGFSWZAEJBQSD-LMOVPXPDSA-N
XLogP3.20
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.02
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The IUPAC name of (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride (CID 67028580) is (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The canonical SMILES for (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride is Cc1cc(N2CCOCC2)ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C.Cl.
What is the InChIKey of (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
The InChIKey is OCGFSWZAEJBQSD-LMOVPXPDSA-N. The full InChI is InChI=1S/C23H27F3N4O4S.ClH/c1-16-13-21(28-9-11-34-12-10-28)27-14-20(16)22(31)30-8-7-29(15-17(30)2)35(32,33)19-5-3-18(4-6-19)23(24,25)26;/h3-6,13-14,17H,7-12,15H2,1-2H3;1H/t17-;/m0./s1.
What are the key properties of (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride?
(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride has a molecular weight of 549.02 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 67028580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).