5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide

C27H26F3N5O5S — CID 134083318

IUPAC5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O5S/c1-18-23(26(32)37)14-24(35(18)16-20-3-2-4-21(13-20)40-27(28,29)30)25(36)17-33-9-11-34(12-10-33)41(38,39)22-7-5-19(15-31)6-8-22/h2-8,13-14H,9-12,16-17H2,1H3,(H2,32,37)
InChIKeyVMKBXDGPRGGGRY-UHFFFAOYSA-N
MW589.60 g/mol
LogP2.90
Rot. Bonds9

About 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide

5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 134083318) has the molecular formula C27H26F3N5O5S and a molecular weight of 589.60 g/mol. Its IUPAC name is 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID134083318
Molecular FormulaC27H26F3N5O5S
Molecular Weight589.60 g/mol
Exact Mass589.16
IUPAC Name5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O5S/c1-18-23(26(32)37)14-24(35(18)16-20-3-2-4-21(13-20)40-27(28,29)30)25(36)17-33-9-11-34(12-10-33)41(38,39)22-7-5-19(15-31)6-8-22/h2-8,13-14H,9-12,16-17H2,1H3,(H2,32,37)
InChIKeyVMKBXDGPRGGGRY-UHFFFAOYSA-N
XLogP2.90
TPSA138.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.60
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083306
5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083175
2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083171
4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083415
5-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 134083283
3-[[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 32705328
4-[4-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]piperazin-1-yl]sulfonylbenzonitrile
CID 55922548
5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083294
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
CID 134083273
3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]benzonitrile
CID 8746367
ethyl 4-[4-[(3-carbamoylphenyl)methyl]piperazin-1-yl]sulfonylbenzoate
CID 55634374
3-(3-methoxyphenyl)-1-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]propan-1-one
CID 24559859

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (CID 134083318) is 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is VMKBXDGPRGGGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O5S/c1-18-23(26(32)37)14-24(35(18)16-20-3-2-4-21(13-20)40-27(28,29)30)25(36)17-33-9-11-34(12-10-33)41(38,39)22-7-5-19(15-31)6-8-22/h2-8,13-14H,9-12,16-17H2,1H3,(H2,32,37).
What are the key properties of 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 589.60 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134083318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).