N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide

C17H20F3N3O — CID 97158969

IUPACN,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN(C)[C@H](c2ccccc2)C(F)(F)F)[nH]1
InChIInChI=1S/C17H20F3N3O/c1-22(2)16(24)14-10-9-13(21-14)11-23(3)15(17(18,19)20)12-7-5-4-6-8-12/h4-10,15,21H,11H2,1-3H3/t15-/m1/s1
InChIKeyPYVUFUYKTHJDSN-OAHLLOKOSA-N
MW339.36 g/mol
LogP3.45
Rot. Bonds5

About N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide

N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 97158969) has the molecular formula C17H20F3N3O and a molecular weight of 339.36 g/mol. Its IUPAC name is N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide
PubChem CID97158969
Molecular FormulaC17H20F3N3O
Molecular Weight339.36 g/mol
Exact Mass339.16
IUPAC NameN,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide
SMILESCN(C)C(=O)c1ccc(CN(C)[C@H](c2ccccc2)C(F)(F)F)[nH]1
InChIInChI=1S/C17H20F3N3O/c1-22(2)16(24)14-10-9-13(21-14)11-23(3)15(17(18,19)20)12-7-5-4-6-8-12/h4-10,15,21H,11H2,1-3H3/t15-/m1/s1
InChIKeyPYVUFUYKTHJDSN-OAHLLOKOSA-N
XLogP3.45
TPSA39.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide (CID 97158969) is N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide is CN(C)C(=O)c1ccc(CN(C)[C@H](c2ccccc2)C(F)(F)F)[nH]1.
What is the InChIKey of N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is PYVUFUYKTHJDSN-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H20F3N3O/c1-22(2)16(24)14-10-9-13(21-14)11-23(3)15(17(18,19)20)12-7-5-4-6-8-12/h4-10,15,21H,11H2,1-3H3/t15-/m1/s1.
What are the key properties of N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide?
N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 339.36 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[[methyl-[(1R)-2,2,2-trifluoro-1-phenylethyl]amino]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 97158969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).