3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

C14H21F3N4O — CID 75394161

IUPAC3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCc2ccn(C)c2)CCN1CC(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-11-8-20(5-6-21(11)10-14(15,16)17)13(22)18-7-12-3-4-19(2)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,22)
InChIKeyHTQYPJNPDQKPDU-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.80
Rot. Bonds3

About 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide

3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (PubChem CID 75394161) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
PubChem CID75394161
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC Name3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
SMILESCC1CN(C(=O)NCc2ccn(C)c2)CCN1CC(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-11-8-20(5-6-21(11)10-14(15,16)17)13(22)18-7-12-3-4-19(2)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,22)
InChIKeyHTQYPJNPDQKPDU-UHFFFAOYSA-N
XLogP1.80
TPSA40.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The IUPAC name of 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide (CID 75394161) is 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide.
What is the SMILES notation for 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The canonical SMILES for 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is CC1CN(C(=O)NCc2ccn(C)c2)CCN1CC(F)(F)F.
What is the InChIKey of 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
The InChIKey is HTQYPJNPDQKPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-11-8-20(5-6-21(11)10-14(15,16)17)13(22)18-7-12-3-4-19(2)9-12/h3-4,9,11H,5-8,10H2,1-2H3,(H,18,22).
What are the key properties of 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide?
3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide has a molecular weight of 318.34 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(1-methylpyrrol-3-yl)methyl]-4-(2,2,2-trifluoroethyl)piperazine-1-carboxamide is sourced from PubChem (CID 75394161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).