5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

C24H25F3N4O2S — CID 118112655

IUPAC5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCn1cccc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1
InChIInChI=1S/C24H25F3N4O2S/c1-29-10-4-7-20(29)23(33)31-13-11-30(12-14-31)16-18-8-9-21(34-18)22(32)28-15-17-5-2-3-6-19(17)24(25,26)27/h2-10H,11-16H2,1H3,(H,28,32)
InChIKeyKQNWBJZSEIVSQC-UHFFFAOYSA-N
MW490.55 g/mol
LogP3.99
Rot. Bonds6

About 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide

5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (PubChem CID 118112655) has the molecular formula C24H25F3N4O2S and a molecular weight of 490.55 g/mol. Its IUPAC name is 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
PubChem CID118112655
Molecular FormulaC24H25F3N4O2S
Molecular Weight490.55 g/mol
Exact Mass490.17
IUPAC Name5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
SMILESCn1cccc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1
InChIInChI=1S/C24H25F3N4O2S/c1-29-10-4-7-20(29)23(33)31-13-11-30(12-14-31)16-18-8-9-21(34-18)22(32)28-15-17-5-2-3-6-19(17)24(25,26)27/h2-10H,11-16H2,1H3,(H,28,32)
InChIKeyKQNWBJZSEIVSQC-UHFFFAOYSA-N
XLogP3.99
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.55
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The IUPAC name of 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide (CID 118112655) is 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The canonical SMILES for 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is Cn1cccc1C(=O)N1CCN(Cc2ccc(C(=O)NCc3ccccc3C(F)(F)F)s2)CC1.
What is the InChIKey of 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
The InChIKey is KQNWBJZSEIVSQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O2S/c1-29-10-4-7-20(29)23(33)31-13-11-30(12-14-31)16-18-8-9-21(34-18)22(32)28-15-17-5-2-3-6-19(17)24(25,26)27/h2-10H,11-16H2,1H3,(H,28,32).
What are the key properties of 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide?
5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide has a molecular weight of 490.55 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(1-methylpyrrole-2-carbonyl)piperazin-1-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide is sourced from PubChem (CID 118112655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).