2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide

C25H34F3N5O — CID 112837949

IUPAC2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
SMILESCn1cccc1C1CCCN1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H34F3N5O/c1-30-12-5-9-22(30)23-10-6-14-33(23)24(34)29-11-2-3-13-31-15-17-32(18-16-31)21-8-4-7-20(19-21)25(26,27)28/h4-5,7-9,12,19,23H,2-3,6,10-11,13-18H2,1H3,(H,29,34)
InChIKeyDWGCBKFUYSQNSB-UHFFFAOYSA-N
MW477.58 g/mol
LogP4.49
Rot. Bonds7

About 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide

2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide (PubChem CID 112837949) has the molecular formula C25H34F3N5O and a molecular weight of 477.58 g/mol. Its IUPAC name is 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
PubChem CID112837949
Molecular FormulaC25H34F3N5O
Molecular Weight477.58 g/mol
Exact Mass477.27
IUPAC Name2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
SMILESCn1cccc1C1CCCN1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H34F3N5O/c1-30-12-5-9-22(30)23-10-6-14-33(23)24(34)29-11-2-3-13-31-15-17-32(18-16-31)21-8-4-7-20(19-21)25(26,27)28/h4-5,7-9,12,19,23H,2-3,6,10-11,13-18H2,1H3,(H,29,34)
InChIKeyDWGCBKFUYSQNSB-UHFFFAOYSA-N
XLogP4.49
TPSA43.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.58
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
tert-butyl N-[4-oxo-4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propylamino]butyl]carbamate
CID 55683557
3,4-dimethyl-6-oxo-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-1H-pyridazine-5-carboxamide
CID 112841508
4-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]-4-azatricyclo[5.3.2.02,6]dodecane-3,5-dione
CID 14086524
oxalic acid;3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-amine
CID 163332625
2-methyl-1-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]guanidine
CID 110930670
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
2-[(2-methylpropan-2-yl)oxy]-N-[3-[4-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexyl]propyl]acetamide
CID 162564531
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112824562
N-[2-(4-acetylpiperazin-1-yl)ethyl]-N'-methyl-4-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 111234109

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide?
The IUPAC name of 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide (CID 112837949) is 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide is Cn1cccc1C1CCCN1C(=O)NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide?
The InChIKey is DWGCBKFUYSQNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O/c1-30-12-5-9-22(30)23-10-6-14-33(23)24(34)29-11-2-3-13-31-15-17-32(18-16-31)21-8-4-7-20(19-21)25(26,27)28/h4-5,7-9,12,19,23H,2-3,6,10-11,13-18H2,1H3,(H,29,34).
What are the key properties of 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide?
2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide has a molecular weight of 477.58 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 112837949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).