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

C23H29F3N4O5S — CID 134083306

IUPAC2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)C(C)C)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H29F3N4O5S/c1-15(2)36(33,34)29-9-7-28(8-10-29)14-21(31)20-12-19(22(27)32)16(3)30(20)13-17-5-4-6-18(11-17)35-23(24,25)26/h4-6,11-12,15H,7-10,13-14H2,1-3H3,(H2,27,32)
InChIKeyOUSUJOMEPKDGTA-UHFFFAOYSA-N
MW530.57 g/mol
LogP2.38
Rot. Bonds9

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

2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 134083306) has the molecular formula C23H29F3N4O5S and a molecular weight of 530.57 g/mol. Its IUPAC name is 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID134083306
Molecular FormulaC23H29F3N4O5S
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC Name2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)C(C)C)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C23H29F3N4O5S/c1-15(2)36(33,34)29-9-7-28(8-10-29)14-21(31)20-12-19(22(27)32)16(3)30(20)13-17-5-4-6-18(11-17)35-23(24,25)26/h4-6,11-12,15H,7-10,13-14H2,1-3H3,(H2,27,32)
InChIKeyOUSUJOMEPKDGTA-UHFFFAOYSA-N
XLogP2.38
TPSA114.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
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
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
CID 134083273
1-[(3-ethylphenyl)methyl]-4-propan-2-ylsulfonylpiperazine
CID 123477126
5-[2-[4-(furan-2-carbonyl)piperazin-1-yl]acetyl]-2-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrrole-3-carboxamide
CID 134085455
5-[2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-(thiophen-2-ylmethyl)pyrrole-3-carboxamide
CID 134083294
[1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]urea
CID 75439246
4-[2-[4-carbamoyl-1-(furan-2-ylmethyl)-5-methylpyrrol-2-yl]-2-oxoethyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 134083400
CID 174928959
CID 174928959
6-fluoro-9-[[3-(trifluoromethoxy)phenyl]methyl]carbazole-4-carboxamide
CID 174414934

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (CID 134083306) is 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(S(=O)(=O)C(C)C)CC2)n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is OUSUJOMEPKDGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O5S/c1-15(2)36(33,34)29-9-7-28(8-10-29)14-21(31)20-12-19(22(27)32)16(3)30(20)13-17-5-4-6-18(11-17)35-23(24,25)26/h4-6,11-12,15H,7-10,13-14H2,1-3H3,(H2,27,32).
What are the key properties of 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 2.38, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134083306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).