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

C14H21F3N4O — CID 71924347

IUPACN-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCC(N1CCN(C(=O)NCc2cccn2C)CC1)C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-11(14(15,16)17)20-6-8-21(9-7-20)13(22)18-10-12-4-3-5-19(12)2/h3-5,11H,6-10H2,1-2H3,(H,18,22)
InChIKeyNSOVPGXQGPTDOO-UHFFFAOYSA-N
MW318.34 g/mol
LogP1.80
Rot. Bonds3

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

N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (PubChem CID 71924347) has the molecular formula C14H21F3N4O and a molecular weight of 318.34 g/mol. Its IUPAC name is N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
PubChem CID71924347
Molecular FormulaC14H21F3N4O
Molecular Weight318.34 g/mol
Exact Mass318.17
IUPAC NameN-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide
SMILESCC(N1CCN(C(=O)NCc2cccn2C)CC1)C(F)(F)F
InChIInChI=1S/C14H21F3N4O/c1-11(14(15,16)17)20-6-8-21(9-7-20)13(22)18-10-12-4-3-5-19(12)2/h3-5,11H,6-10H2,1-2H3,(H,18,22)
InChIKeyNSOVPGXQGPTDOO-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 N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The IUPAC name of N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide (CID 71924347) is N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide.
What is the SMILES notation for N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The canonical SMILES for N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is CC(N1CCN(C(=O)NCc2cccn2C)CC1)C(F)(F)F.
What is the InChIKey of N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
The InChIKey is NSOVPGXQGPTDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N4O/c1-11(14(15,16)17)20-6-8-21(9-7-20)13(22)18-10-12-4-3-5-19(12)2/h3-5,11H,6-10H2,1-2H3,(H,18,22).
What are the key properties of N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide?
N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)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 N-[(1-methylpyrrol-2-yl)methyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboxamide is sourced from PubChem (CID 71924347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).