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

C28H35F3N4O4 — CID 134083175

IUPAC5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)CC3CCCCC3)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H35F3N4O4/c1-19-23(27(32)38)16-24(35(19)17-21-8-5-9-22(14-21)39-28(29,30)31)25(36)18-33-10-12-34(13-11-33)26(37)15-20-6-3-2-4-7-20/h5,8-9,14,16,20H,2-4,6-7,10-13,15,17-18H2,1H3,(H2,32,38)
InChIKeyNNMBXBHSQIWTNS-UHFFFAOYSA-N
MW548.61 g/mol
LogP4.14
Rot. Bonds9

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

5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (PubChem CID 134083175) has the molecular formula C28H35F3N4O4 and a molecular weight of 548.61 g/mol. Its IUPAC name is 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
PubChem CID134083175
Molecular FormulaC28H35F3N4O4
Molecular Weight548.61 g/mol
Exact Mass548.26
IUPAC Name5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
SMILESCc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)CC3CCCCC3)CC2)n1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C28H35F3N4O4/c1-19-23(27(32)38)16-24(35(19)17-21-8-5-9-22(14-21)39-28(29,30)31)25(36)18-33-10-12-34(13-11-33)26(37)15-20-6-3-2-4-7-20/h5,8-9,14,16,20H,2-4,6-7,10-13,15,17-18H2,1H3,(H2,32,38)
InChIKeyNNMBXBHSQIWTNS-UHFFFAOYSA-N
XLogP4.14
TPSA97.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.61
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[2-[4-carbamoyl-5-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083415
2-methyl-5-[2-[4-(pyridine-2-carbonyl)piperazin-1-yl]acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083171
2-methyl-5-[2-(4-propan-2-ylsulfonylpiperazin-1-yl)acetyl]-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083306
5-[2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide
CID 134083318
1-(cyclohexylmethyl)-2-methyl-5-[2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]acetyl]pyrrole-3-carboxamide
CID 134083273
4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]-N-cyclohexylpiperazine-1-carboxamide
CID 134083389
2-[(3S)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-3-yl]acetamide
CID 97160311
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
1-(4-cyclopentylpiperazin-1-yl)-2-[3-(trifluoromethoxy)phenyl]ethanone
CID 18456279
N-benzyl-4-[2-[4-carbamoyl-1-[(2-fluorophenyl)methyl]-5-methylpyrrol-2-yl]-2-oxoethyl]piperazine-1-carboxamide
CID 134083391
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide (CID 134083175) is 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is Cc1c(C(N)=O)cc(C(=O)CN2CCN(C(=O)CC3CCCCC3)CC2)n1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
The InChIKey is NNMBXBHSQIWTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N4O4/c1-19-23(27(32)38)16-24(35(19)17-21-8-5-9-22(14-21)39-28(29,30)31)25(36)18-33-10-12-34(13-11-33)26(37)15-20-6-3-2-4-7-20/h5,8-9,14,16,20H,2-4,6-7,10-13,15,17-18H2,1H3,(H2,32,38).
What are the key properties of 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide?
5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide has a molecular weight of 548.61 g/mol, XLogP of 4.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(2-cyclohexylacetyl)piperazin-1-yl]acetyl]-2-methyl-1-[[3-(trifluoromethoxy)phenyl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 134083175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).