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

C22H25F3N4O4S — CID 59161372

IUPAC[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C22H25F3N4O4S/c1-16-15-28(34(31,32)19-5-3-18(4-6-19)22(23,24)25)8-9-29(16)21(30)17-2-7-20(26-14-17)27-10-12-33-13-11-27/h2-7,14,16H,8-13,15H2,1H3/t16-/m0/s1
InChIKeyACLVWFSQDBUTCN-INIZCTEOSA-N
MW498.53 g/mol
LogP2.47
Rot. Bonds4

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

[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone (PubChem CID 59161372) has the molecular formula C22H25F3N4O4S and a molecular weight of 498.53 g/mol. Its IUPAC name is [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
PubChem CID59161372
Molecular FormulaC22H25F3N4O4S
Molecular Weight498.53 g/mol
Exact Mass498.15
IUPAC Name[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(N2CCOCC2)nc1
InChIInChI=1S/C22H25F3N4O4S/c1-16-15-28(34(31,32)19-5-3-18(4-6-19)22(23,24)25)8-9-29(16)21(30)17-2-7-20(26-14-17)27-10-12-33-13-11-27/h2-7,14,16H,8-13,15H2,1H3/t16-/m0/s1
InChIKeyACLVWFSQDBUTCN-INIZCTEOSA-N
XLogP2.47
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 ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone?
The IUPAC name of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone (CID 59161372) is [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone?
The canonical SMILES for [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone is C[C@H]1CN(S(=O)(=O)c2ccc(C(F)(F)F)cc2)CCN1C(=O)c1ccc(N2CCOCC2)nc1.
What is the InChIKey of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone?
The InChIKey is ACLVWFSQDBUTCN-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25F3N4O4S/c1-16-15-28(34(31,32)19-5-3-18(4-6-19)22(23,24)25)8-9-29(16)21(30)17-2-7-20(26-14-17)27-10-12-33-13-11-27/h2-7,14,16H,8-13,15H2,1H3/t16-/m0/s1.
What are the key properties of [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone?
[(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone has a molecular weight of 498.53 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(6-morpholin-4-yl-3-pyridinyl)methanone is sourced from PubChem (CID 59161372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).