4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide

C31H30F3N5O6S — CID 54581215

IUPAC4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
InChIInChI=1S/C31H30F3N5O6S/c1-43-28-18-27(36-30(37-28)44-2)38-16-17-39(46(41,42)25-14-10-23(11-15-25)22-6-4-3-5-7-22)26(20-38)29(40)35-19-21-8-12-24(13-9-21)45-31(32,33)34/h3-15,18,26H,16-17,19-20H2,1-2H3,(H,35,40)
InChIKeyMMJBSOYEIKBSFP-UHFFFAOYSA-N
MW657.67 g/mol
LogP4.26
Rot. Bonds10

About 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide

4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide (PubChem CID 54581215) has the molecular formula C31H30F3N5O6S and a molecular weight of 657.67 g/mol. Its IUPAC name is 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
PubChem CID54581215
Molecular FormulaC31H30F3N5O6S
Molecular Weight657.67 g/mol
Exact Mass657.19
IUPAC Name4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide
SMILESCOc1cc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1
InChIInChI=1S/C31H30F3N5O6S/c1-43-28-18-27(36-30(37-28)44-2)38-16-17-39(46(41,42)25-14-10-23(11-15-25)22-6-4-3-5-7-22)26(20-38)29(40)35-19-21-8-12-24(13-9-21)45-31(32,33)34/h3-15,18,26H,16-17,19-20H2,1-2H3,(H,35,40)
InChIKeyMMJBSOYEIKBSFP-UHFFFAOYSA-N
XLogP4.26
TPSA123.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.67
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
The IUPAC name of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide (CID 54581215) is 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide.
What is the SMILES notation for 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
The canonical SMILES for 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide is COc1cc(N2CCN(S(=O)(=O)c3ccc(-c4ccccc4)cc3)C(C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)nc(OC)n1.
What is the InChIKey of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
The InChIKey is MMJBSOYEIKBSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N5O6S/c1-43-28-18-27(36-30(37-28)44-2)38-16-17-39(46(41,42)25-14-10-23(11-15-25)22-6-4-3-5-7-22)26(20-38)29(40)35-19-21-8-12-24(13-9-21)45-31(32,33)34/h3-15,18,26H,16-17,19-20H2,1-2H3,(H,35,40).
What are the key properties of 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide?
4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide has a molecular weight of 657.67 g/mol, XLogP of 4.26, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethoxypyrimidin-4-yl)-1-(4-phenylphenyl)sulfonyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperazine-2-carboxamide is sourced from PubChem (CID 54581215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).