3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

C18H19F3N6O — CID 164619731

IUPAC3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1ncn(C)n1
InChIInChI=1S/C18H19F3N6O/c1-10-13(6-12-4-5-14(22-7-12)18(19,20)21)8-23-15(10)17(28)25-11(2)16-24-9-27(3)26-16/h4-5,7-9,11,23H,6H2,1-3H3,(H,25,28)
InChIKeyWRBRHFNCHZDNRA-UHFFFAOYSA-N
MW392.39 g/mol
LogP2.95
Rot. Bonds5

About 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide

3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 164619731) has the molecular formula C18H19F3N6O and a molecular weight of 392.39 g/mol. Its IUPAC name is 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound Name3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
PubChem CID164619731
Molecular FormulaC18H19F3N6O
Molecular Weight392.39 g/mol
Exact Mass392.16
IUPAC Name3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide
SMILESCc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1ncn(C)n1
InChIInChI=1S/C18H19F3N6O/c1-10-13(6-12-4-5-14(22-7-12)18(19,20)21)8-23-15(10)17(28)25-11(2)16-24-9-27(3)26-16/h4-5,7-9,11,23H,6H2,1-3H3,(H,25,28)
InChIKeyWRBRHFNCHZDNRA-UHFFFAOYSA-N
XLogP2.95
TPSA88.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.39
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide (CID 164619731) is 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)nc2)c[nH]c1C(=O)NC(C)c1ncn(C)n1.
What is the InChIKey of 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
The InChIKey is WRBRHFNCHZDNRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N6O/c1-10-13(6-12-4-5-14(22-7-12)18(19,20)21)8-23-15(10)17(28)25-11(2)16-24-9-27(3)26-16/h4-5,7-9,11,23H,6H2,1-3H3,(H,25,28).
What are the key properties of 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide?
3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 392.39 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[1-(1-methyl-1,2,4-triazol-3-yl)ethyl]-4-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164619731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).