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

C23H27F3N4O4S — CID 59161399

IUPAC(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(N2CCOCC2)ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C23H27F3N4O4S/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/t17-/m0/s1
InChIKeyGBODNCVXRNHXJL-KRWDZBQOSA-N
MW512.55 g/mol
LogP2.78
Rot. Bonds4

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

(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (PubChem CID 59161399) has the molecular formula C23H27F3N4O4S and a molecular weight of 512.55 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.

Molecular Properties

Compound Name(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
PubChem CID59161399
Molecular FormulaC23H27F3N4O4S
Molecular Weight512.55 g/mol
Exact Mass512.17
IUPAC Name(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
SMILESCc1cc(N2CCOCC2)ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C
InChIInChI=1S/C23H27F3N4O4S/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/t17-/m0/s1
InChIKeyGBODNCVXRNHXJL-KRWDZBQOSA-N
XLogP2.78
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.55
LogP ≤ 52.78
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?
The IUPAC name of (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone (CID 59161399) is (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone.
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?
The canonical SMILES for (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone is Cc1cc(N2CCOCC2)ncc1C(=O)N1CCN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)C[C@@H]1C.
What is the InChIKey of (4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone?
The InChIKey is GBODNCVXRNHXJL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27F3N4O4S/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/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?
(4-methyl-6-morpholin-4-yl-3-pyridinyl)-[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone has a molecular weight of 512.55 g/mol, XLogP of 2.78, 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 is sourced from PubChem (CID 59161399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).